[(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;4-methyloxane;methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate;2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C202H279F27N16O29 — CID 157304850

IUPAC[(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;4-methyloxane;methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate;2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCC(C)[C@]1(C(=O)N2CCc3c(O)cc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1.CC(C)[C@]1(C(=O)N2CCc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1.CC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(C(=O)O)C2)CC[C@@H](NC2CCOCC2)C1.CC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(CO)C2)CC[C@@H](N)C1.CC1CCOCC1.COC(=O)C1CN(C(=O)[C@@]2(C(C)C)CC[C@@H](NC3CCOCC3)C2)Cc2cc(C(F)(F)F)ccc21.CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2Cc3cc(C(F)(F)F)ccc3[C@H](O)C2)(C(C)C)C1.CO[C@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2Cc3cc(C(F)(F)F)ccc3[C@@H](O)C2)(C(C)C)C1.CO[C@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2Cc3cc(C(F)(F)F)ccc3[C@H](O)C2)(C(C)C)C1
InChIInChI=1S/C26H34F6N2O3.C26H35F3N2O4.3C25H35F3N2O4.C25H33F3N2O4.C24H33F3N2O3.C20H27F3N2O2.C6H12O/c1-16(2)23(9-5-21(14-23)33-20-7-11-37-12-8-20)22(35)34-10-6-17-3-4-19(13-18(17)15-34)24(36,25(27,28)29)26(30,31)32;1-16(2)25(9-6-20(13-25)30-19-7-10-35-11-8-19)24(33)31-14-17-12-18(26(27,28)29)4-5-21(17)22(15-31)23(32)34-3;3*1-15(2)24(8-6-18(11-24)29-20-7-9-34-14-22(20)33-3)23(32)30-12-16-10-17(25(26,27)28)4-5-19(16)21(31)13-30;1-15(2)24(8-5-19(12-24)29-18-6-9-34-10-7-18)23(33)30-13-16-11-17(25(26,27)28)3-4-20(16)21(14-30)22(31)32;1-15(2)23(7-3-19(13-23)28-18-5-9-32-10-6-18)22(31)29-8-4-20-16(14-29)11-17(12-21(20)30)24(25,26)27;1-12(2)19(6-5-16(24)8-19)18(27)25-9-13-7-15(20(21,22)23)3-4-17(13)14(10-25)11-26;1-6-2-4-7-5-3-6/h3-4,13,16,20-21,33,36H,5-12,14-15H2,1-2H3;4-5,12,16,19-20,22,30H,6-11,13-15H2,1-3H3;3*4-5,10,15,18,20-22,29,31H,6-9,11-14H2,1-3H3;3-4,11,15,18-19,21,29H,5-10,12-14H2,1-2H3,(H,31,32);11-12,15,18-19,28,30H,3-10,13-14H2,1-2H3;3-4,7,12,14,16,26H,5-6,8-11,24H2,1-2H3;6H,2-5H2,1H3/t21-,23+;20-,22?,25+;18-,20+,21-,22-,24+;18-,20-,21+,22+,24+;18-,20-,21-,22+,24+;19-,21?,24+;19-,23+;14?,16-,19+;/m11111111./s1
InChIKeyBCIKTLRGNHZVNB-IWWSZMTBSA-N
MW3908.48 g/mol
LogP33.27
Rot. Bonds37

About [(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;4-methyloxane;methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate;2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

[(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;4-methyloxane;methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate;2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 157304850) has the molecular formula C202H279F27N16O29 and a molecular weight of 3908.48 g/mol. Its IUPAC name is [(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;4-methyloxane;methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate;2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name[(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;4-methyloxane;methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate;2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID157304850
Molecular FormulaC202H279F27N16O29
Molecular Weight3908.48 g/mol
Exact Mass3906.04
IUPAC Name[(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;4-methyloxane;methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate;2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCC(C)[C@]1(C(=O)N2CCc3c(O)cc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1.CC(C)[C@]1(C(=O)N2CCc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1.CC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(C(=O)O)C2)CC[C@@H](NC2CCOCC2)C1.CC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(CO)C2)CC[C@@H](N)C1.CC1CCOCC1.COC(=O)C1CN(C(=O)[C@@]2(C(C)C)CC[C@@H](NC3CCOCC3)C2)Cc2cc(C(F)(F)F)ccc21.CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2Cc3cc(C(F)(F)F)ccc3[C@H](O)C2)(C(C)C)C1.CO[C@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2Cc3cc(C(F)(F)F)ccc3[C@@H](O)C2)(C(C)C)C1.CO[C@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2Cc3cc(C(F)(F)F)ccc3[C@H](O)C2)(C(C)C)C1
InChIInChI=1S/C26H34F6N2O3.C26H35F3N2O4.3C25H35F3N2O4.C25H33F3N2O4.C24H33F3N2O3.C20H27F3N2O2.C6H12O/c1-16(2)23(9-5-21(14-23)33-20-7-11-37-12-8-20)22(35)34-10-6-17-3-4-19(13-18(17)15-34)24(36,25(27,28)29)26(30,31)32;1-16(2)25(9-6-20(13-25)30-19-7-10-35-11-8-19)24(33)31-14-17-12-18(26(27,28)29)4-5-21(17)22(15-31)23(32)34-3;3*1-15(2)24(8-6-18(11-24)29-20-7-9-34-14-22(20)33-3)23(32)30-12-16-10-17(25(26,27)28)4-5-19(16)21(31)13-30;1-15(2)24(8-5-19(12-24)29-18-6-9-34-10-7-18)23(33)30-13-16-11-17(25(26,27)28)3-4-20(16)21(14-30)22(31)32;1-15(2)23(7-3-19(13-23)28-18-5-9-32-10-6-18)22(31)29-8-4-20-16(14-29)11-17(12-21(20)30)24(25,26)27;1-12(2)19(6-5-16(24)8-19)18(27)25-9-13-7-15(20(21,22)23)3-4-17(13)14(10-25)11-26;1-6-2-4-7-5-3-6/h3-4,13,16,20-21,33,36H,5-12,14-15H2,1-2H3;4-5,12,16,19-20,22,30H,6-11,13-15H2,1-3H3;3*4-5,10,15,18,20-22,29,31H,6-9,11-14H2,1-3H3;3-4,11,15,18-19,21,29H,5-10,12-14H2,1-2H3,(H,31,32);11-12,15,18-19,28,30H,3-10,13-14H2,1-2H3;3-4,7,12,14,16,26H,5-6,8-11,24H2,1-2H3;6H,2-5H2,1H3/t21-,23+;20-,22?,25+;18-,20+,21-,22-,24+;18-,20-,21+,22+,24+;18-,20-,21-,22+,24+;19-,21?,24+;19-,23+;14?,16-,19+;/m11111111./s1
InChIKeyBCIKTLRGNHZVNB-IWWSZMTBSA-N
XLogP33.27
TPSA559.22 Ų
H-Bond Donors15
H-Bond Acceptors36
Rotatable Bonds37
Heavy Atoms274
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003908.48
LogP ≤ 533.27
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1036

Analyze [(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;4-methyloxane;methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate;2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;4-methyloxane;methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate;2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of [(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;4-methyloxane;methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate;2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 157304850) is [(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;4-methyloxane;methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate;2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for [(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;4-methyloxane;methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate;2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for [(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;4-methyloxane;methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate;2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is CC(C)[C@]1(C(=O)N2CCc3c(O)cc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1.CC(C)[C@]1(C(=O)N2CCc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1.CC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(C(=O)O)C2)CC[C@@H](NC2CCOCC2)C1.CC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(CO)C2)CC[C@@H](N)C1.CC1CCOCC1.COC(=O)C1CN(C(=O)[C@@]2(C(C)C)CC[C@@H](NC3CCOCC3)C2)Cc2cc(C(F)(F)F)ccc21.CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2Cc3cc(C(F)(F)F)ccc3[C@H](O)C2)(C(C)C)C1.CO[C@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2Cc3cc(C(F)(F)F)ccc3[C@@H](O)C2)(C(C)C)C1.CO[C@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2Cc3cc(C(F)(F)F)ccc3[C@H](O)C2)(C(C)C)C1.
What is the InChIKey of [(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;4-methyloxane;methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate;2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is BCIKTLRGNHZVNB-IWWSZMTBSA-N. The full InChI is InChI=1S/C26H34F6N2O3.C26H35F3N2O4.3C25H35F3N2O4.C25H33F3N2O4.C24H33F3N2O3.C20H27F3N2O2.C6H12O/c1-16(2)23(9-5-21(14-23)33-20-7-11-37-12-8-20)22(35)34-10-6-17-3-4-19(13-18(17)15-34)24(36,25(27,28)29)26(30,31)32;1-16(2)25(9-6-20(13-25)30-19-7-10-35-11-8-19)24(33)31-14-17-12-18(26(27,28)29)4-5-21(17)22(15-31)23(32)34-3;3*1-15(2)24(8-6-18(11-24)29-20-7-9-34-14-22(20)33-3)23(32)30-12-16-10-17(25(26,27)28)4-5-19(16)21(31)13-30;1-15(2)24(8-5-19(12-24)29-18-6-9-34-10-7-18)23(33)30-13-16-11-17(25(26,27)28)3-4-20(16)21(14-30)22(31)32;1-15(2)23(7-3-19(13-23)28-18-5-9-32-10-6-18)22(31)29-8-4-20-16(14-29)11-17(12-21(20)30)24(25,26)27;1-12(2)19(6-5-16(24)8-19)18(27)25-9-13-7-15(20(21,22)23)3-4-17(13)14(10-25)11-26;1-6-2-4-7-5-3-6/h3-4,13,16,20-21,33,36H,5-12,14-15H2,1-2H3;4-5,12,16,19-20,22,30H,6-11,13-15H2,1-3H3;3*4-5,10,15,18,20-22,29,31H,6-9,11-14H2,1-3H3;3-4,11,15,18-19,21,29H,5-10,12-14H2,1-2H3,(H,31,32);11-12,15,18-19,28,30H,3-10,13-14H2,1-2H3;3-4,7,12,14,16,26H,5-6,8-11,24H2,1-2H3;6H,2-5H2,1H3/t21-,23+;20-,22?,25+;18-,20+,21-,22-,24+;18-,20-,21+,22+,24+;18-,20-,21-,22+,24+;19-,21?,24+;19-,23+;14?,16-,19+;/m11111111./s1.
What are the key properties of [(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;4-methyloxane;methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate;2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
[(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;4-methyloxane;methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate;2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 3908.48 g/mol, XLogP of 33.27, 37 rotatable bonds, 15 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;4-methyloxane;methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate;2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 157304850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).