[(1S,3R)-1-[cyclopropyl(hydroxy)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(1-hydroxyethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(hydroxymethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-[(3-methyloxetan-3-yl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1R,3R)-1-(2-methylpropyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-phenylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C172H222F21N15O17 — CID 161438251

IUPAC[(1S,3R)-1-[cyclopropyl(hydroxy)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(1-hydroxyethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(hydroxymethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-[(3-methyloxetan-3-yl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1R,3R)-1-(2-methylpropyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-phenylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)C[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1.CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NCC2(C)COC2)C1.CC(O)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1.O=C(N1CCc2ccc(C(F)(F)F)cc2C1)[C@@]1(C(O)C2CC2)CC[C@@H](NC2CCOCC2)C1.O=C(N1CCc2ccc(C(F)(F)F)cc2C1)[C@@]1(CO)CC[C@@H](NC2CCOCC2)C1.O=C(N1CCc2ccc(C(F)(F)F)cc2C1)[C@@]1(c2ccccc2)CC[C@@H](NC2CCOCC2)C1.O=C(N1CCc2ccc(C(F)(F)F)cc2C1)[C@@]1(c2ccccn2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C27H31F3N2O2.C26H30F3N3O2.C25H33F3N2O3.C25H35F3N2O2.C24H33F3N2O2.C23H31F3N2O3.C22H29F3N2O3/c28-27(29,30)22-7-6-19-9-13-32(18-20(19)16-22)25(33)26(21-4-2-1-3-5-21)12-8-24(17-26)31-23-10-14-34-15-11-23;27-26(28,29)20-5-4-18-7-12-32(17-19(18)15-20)24(33)25(23-3-1-2-11-30-23)10-6-22(16-25)31-21-8-13-34-14-9-21;26-25(27,28)19-4-3-16-6-10-30(15-18(16)13-19)23(32)24(22(31)17-1-2-17)9-5-21(14-24)29-20-7-11-33-12-8-20;1-17(2)14-24(9-5-22(15-24)29-21-7-11-32-12-8-21)23(31)30-10-6-18-3-4-20(25(26,27)28)13-19(18)16-30;1-16(2)23(8-6-20(11-23)28-13-22(3)14-31-15-22)21(30)29-9-7-17-4-5-19(24(25,26)27)10-18(17)12-29;1-15(29)22(8-4-20(13-22)27-19-6-10-31-11-7-19)21(30)28-9-5-16-2-3-18(23(24,25)26)12-17(16)14-28;23-22(24,25)17-2-1-15-4-8-27(13-16(15)11-17)20(29)21(14-28)7-3-19(12-21)26-18-5-9-30-10-6-18/h1-7,16,23-24,31H,8-15,17-18H2;1-5,11,15,21-22,31H,6-10,12-14,16-17H2;3-4,13,17,20-22,29,31H,1-2,5-12,14-15H2;3-4,13,17,21-22,29H,5-12,14-16H2,1-2H3;4-5,10,16,20,28H,6-9,11-15H2,1-3H3;2-3,12,15,19-20,27,29H,4-11,13-14H2,1H3;1-2,11,18-19,26,28H,3-10,12-14H2/t24-,26+;22-,25+;21-,22?,24+;22-,24-;20-,23+;15?,20-,22+;19-,21+/m1111111/s1
InChIKeyVYXUPTLDJIHUEX-KVIRSSMSSA-N
MW3170.71 g/mol
LogP28.28
Rot. Bonds31

About [(1S,3R)-1-[cyclopropyl(hydroxy)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(1-hydroxyethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(hydroxymethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-[(3-methyloxetan-3-yl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1R,3R)-1-(2-methylpropyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-phenylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(1S,3R)-1-[cyclopropyl(hydroxy)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(1-hydroxyethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(hydroxymethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-[(3-methyloxetan-3-yl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1R,3R)-1-(2-methylpropyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-phenylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 161438251) has the molecular formula C172H222F21N15O17 and a molecular weight of 3170.71 g/mol. Its IUPAC name is [(1S,3R)-1-[cyclopropyl(hydroxy)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(1-hydroxyethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(hydroxymethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-[(3-methyloxetan-3-yl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1R,3R)-1-(2-methylpropyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-phenylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-1-[cyclopropyl(hydroxy)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(1-hydroxyethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(hydroxymethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-[(3-methyloxetan-3-yl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1R,3R)-1-(2-methylpropyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-phenylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID161438251
Molecular FormulaC172H222F21N15O17
Molecular Weight3170.71 g/mol
Exact Mass3168.66
IUPAC Name[(1S,3R)-1-[cyclopropyl(hydroxy)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(1-hydroxyethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(hydroxymethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-[(3-methyloxetan-3-yl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1R,3R)-1-(2-methylpropyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-phenylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)C[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1.CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NCC2(C)COC2)C1.CC(O)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1.O=C(N1CCc2ccc(C(F)(F)F)cc2C1)[C@@]1(C(O)C2CC2)CC[C@@H](NC2CCOCC2)C1.O=C(N1CCc2ccc(C(F)(F)F)cc2C1)[C@@]1(CO)CC[C@@H](NC2CCOCC2)C1.O=C(N1CCc2ccc(C(F)(F)F)cc2C1)[C@@]1(c2ccccc2)CC[C@@H](NC2CCOCC2)C1.O=C(N1CCc2ccc(C(F)(F)F)cc2C1)[C@@]1(c2ccccn2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C27H31F3N2O2.C26H30F3N3O2.C25H33F3N2O3.C25H35F3N2O2.C24H33F3N2O2.C23H31F3N2O3.C22H29F3N2O3/c28-27(29,30)22-7-6-19-9-13-32(18-20(19)16-22)25(33)26(21-4-2-1-3-5-21)12-8-24(17-26)31-23-10-14-34-15-11-23;27-26(28,29)20-5-4-18-7-12-32(17-19(18)15-20)24(33)25(23-3-1-2-11-30-23)10-6-22(16-25)31-21-8-13-34-14-9-21;26-25(27,28)19-4-3-16-6-10-30(15-18(16)13-19)23(32)24(22(31)17-1-2-17)9-5-21(14-24)29-20-7-11-33-12-8-20;1-17(2)14-24(9-5-22(15-24)29-21-7-11-32-12-8-21)23(31)30-10-6-18-3-4-20(25(26,27)28)13-19(18)16-30;1-16(2)23(8-6-20(11-23)28-13-22(3)14-31-15-22)21(30)29-9-7-17-4-5-19(24(25,26)27)10-18(17)12-29;1-15(29)22(8-4-20(13-22)27-19-6-10-31-11-7-19)21(30)28-9-5-16-2-3-18(23(24,25)26)12-17(16)14-28;23-22(24,25)17-2-1-15-4-8-27(13-16(15)11-17)20(29)21(14-28)7-3-19(12-21)26-18-5-9-30-10-6-18/h1-7,16,23-24,31H,8-15,17-18H2;1-5,11,15,21-22,31H,6-10,12-14,16-17H2;3-4,13,17,20-22,29,31H,1-2,5-12,14-15H2;3-4,13,17,21-22,29H,5-12,14-16H2,1-2H3;4-5,10,16,20,28H,6-9,11-15H2,1-3H3;2-3,12,15,19-20,27,29H,4-11,13-14H2,1H3;1-2,11,18-19,26,28H,3-10,12-14H2/t24-,26+;22-,25+;21-,22?,24+;22-,24-;20-,23+;15?,20-,22+;19-,21+/m1111111/s1
InChIKeyVYXUPTLDJIHUEX-KVIRSSMSSA-N
XLogP28.28
TPSA364.57 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds31
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003170.71
LogP ≤ 528.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Analyze [(1S,3R)-1-[cyclopropyl(hydroxy)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(1-hydroxyethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(hydroxymethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-[(3-methyloxetan-3-yl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1R,3R)-1-(2-methylpropyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-phenylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-1-[cyclopropyl(hydroxy)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(1-hydroxyethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(hydroxymethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-[(3-methyloxetan-3-yl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1R,3R)-1-(2-methylpropyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-phenylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(1S,3R)-1-[cyclopropyl(hydroxy)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(1-hydroxyethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(hydroxymethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-[(3-methyloxetan-3-yl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1R,3R)-1-(2-methylpropyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-phenylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 161438251) is [(1S,3R)-1-[cyclopropyl(hydroxy)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(1-hydroxyethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(hydroxymethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-[(3-methyloxetan-3-yl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1R,3R)-1-(2-methylpropyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-phenylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(1S,3R)-1-[cyclopropyl(hydroxy)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(1-hydroxyethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(hydroxymethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-[(3-methyloxetan-3-yl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1R,3R)-1-(2-methylpropyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-phenylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(1S,3R)-1-[cyclopropyl(hydroxy)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(1-hydroxyethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(hydroxymethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-[(3-methyloxetan-3-yl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1R,3R)-1-(2-methylpropyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-phenylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC(C)C[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1.CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NCC2(C)COC2)C1.CC(O)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1.O=C(N1CCc2ccc(C(F)(F)F)cc2C1)[C@@]1(C(O)C2CC2)CC[C@@H](NC2CCOCC2)C1.O=C(N1CCc2ccc(C(F)(F)F)cc2C1)[C@@]1(CO)CC[C@@H](NC2CCOCC2)C1.O=C(N1CCc2ccc(C(F)(F)F)cc2C1)[C@@]1(c2ccccc2)CC[C@@H](NC2CCOCC2)C1.O=C(N1CCc2ccc(C(F)(F)F)cc2C1)[C@@]1(c2ccccn2)CC[C@@H](NC2CCOCC2)C1.
What is the InChIKey of [(1S,3R)-1-[cyclopropyl(hydroxy)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(1-hydroxyethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(hydroxymethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-[(3-methyloxetan-3-yl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1R,3R)-1-(2-methylpropyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-phenylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is VYXUPTLDJIHUEX-KVIRSSMSSA-N. The full InChI is InChI=1S/C27H31F3N2O2.C26H30F3N3O2.C25H33F3N2O3.C25H35F3N2O2.C24H33F3N2O2.C23H31F3N2O3.C22H29F3N2O3/c28-27(29,30)22-7-6-19-9-13-32(18-20(19)16-22)25(33)26(21-4-2-1-3-5-21)12-8-24(17-26)31-23-10-14-34-15-11-23;27-26(28,29)20-5-4-18-7-12-32(17-19(18)15-20)24(33)25(23-3-1-2-11-30-23)10-6-22(16-25)31-21-8-13-34-14-9-21;26-25(27,28)19-4-3-16-6-10-30(15-18(16)13-19)23(32)24(22(31)17-1-2-17)9-5-21(14-24)29-20-7-11-33-12-8-20;1-17(2)14-24(9-5-22(15-24)29-21-7-11-32-12-8-21)23(31)30-10-6-18-3-4-20(25(26,27)28)13-19(18)16-30;1-16(2)23(8-6-20(11-23)28-13-22(3)14-31-15-22)21(30)29-9-7-17-4-5-19(24(25,26)27)10-18(17)12-29;1-15(29)22(8-4-20(13-22)27-19-6-10-31-11-7-19)21(30)28-9-5-16-2-3-18(23(24,25)26)12-17(16)14-28;23-22(24,25)17-2-1-15-4-8-27(13-16(15)11-17)20(29)21(14-28)7-3-19(12-21)26-18-5-9-30-10-6-18/h1-7,16,23-24,31H,8-15,17-18H2;1-5,11,15,21-22,31H,6-10,12-14,16-17H2;3-4,13,17,20-22,29,31H,1-2,5-12,14-15H2;3-4,13,17,21-22,29H,5-12,14-16H2,1-2H3;4-5,10,16,20,28H,6-9,11-15H2,1-3H3;2-3,12,15,19-20,27,29H,4-11,13-14H2,1H3;1-2,11,18-19,26,28H,3-10,12-14H2/t24-,26+;22-,25+;21-,22?,24+;22-,24-;20-,23+;15?,20-,22+;19-,21+/m1111111/s1.
What are the key properties of [(1S,3R)-1-[cyclopropyl(hydroxy)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(1-hydroxyethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(hydroxymethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-[(3-methyloxetan-3-yl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1R,3R)-1-(2-methylpropyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-phenylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(1S,3R)-1-[cyclopropyl(hydroxy)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(1-hydroxyethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(hydroxymethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-[(3-methyloxetan-3-yl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1R,3R)-1-(2-methylpropyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-phenylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 3170.71 g/mol, XLogP of 28.28, 31 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-[cyclopropyl(hydroxy)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(1-hydroxyethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-1-(hydroxymethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-[(3-methyloxetan-3-yl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1R,3R)-1-(2-methylpropyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-phenylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 161438251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).