(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]oxane-2-carboxamide;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate

C152H166F23N11O21 — CID 160986242

IUPAC(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]oxane-2-carboxamide;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5c(F)cc(C(F)(F)F)cc5C4)(C4CC4)OC3)CC2)ccc1F.C[C@@H](NC(=O)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1)c1cc(F)cc(C(F)(F)F)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(F)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4CCc5c(F)cc(C(F)(F)F)cc5C4)(C4CC4)OC3)CC2)ccc1F
InChIInChI=1S/C31H33F5N2O5.C31H33F5N2O4.C31H34F4N2O5.C30H33F4N3O5.C29H33F5N2O2/c1-41-28(39)24-13-19(2-5-25(24)32)18-7-10-37(11-8-18)23-6-9-30(43-16-23,21-3-4-21)29(40)38-15-20-12-22(31(34,35)36)14-26(33)27(20)42-17-38;32-26-4-1-19(14-25(26)28(39)40)18-6-10-37(11-7-18)23-5-9-30(42-17-23,21-2-3-21)29(41)38-12-8-24-20(16-38)13-22(15-27(24)33)31(34,35)36;1-18-14-36(10-8-25(18)19-3-2-4-20(11-19)28(38)39)24-7-9-30(42-16-24,22-5-6-22)29(40)37-15-21-12-23(31(33,34)35)13-26(32)27(21)41-17-37;1-18-14-35(10-11-37(18)22-5-6-25(31)24(13-22)27(38)39)23-8-9-29(42-16-23,20-2-3-20)28(40)36-15-19-12-21(30(32,33)34)4-7-26(19)41-17-36;1-18(21-14-23(29(32,33)34)16-25(31)15-21)35-27(37)28(22-4-5-22)11-8-26(17-38-28)36-12-9-20(10-13-36)19-2-6-24(30)7-3-19/h2,5,12-14,18,21,23H,3-4,6-11,15-17H2,1H3;1,4,13-15,18,21,23H,2-3,5-12,16-17H2,(H,39,40);2-4,11-13,18,22,24-25H,5-10,14-17H2,1H3,(H,38,39);4-7,12-13,18,20,23H,2-3,8-11,14-17H2,1H3,(H,38,39);2-3,6-7,14-16,18,20,22,26H,4-5,8-13,17H2,1H3,(H,35,37)/t2*23-,30+;18-,24+,25-,30-;18-,23+,29-;18-,26-,28+/m11001/s1
InChIKeyTUABBYASLOOZIC-IOWMTTCYSA-N
MW2920.01 g/mol
LogP28.23
Rot. Bonds26

About (2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]oxane-2-carboxamide;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate

(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]oxane-2-carboxamide;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate (PubChem CID 160986242) has the molecular formula C152H166F23N11O21 and a molecular weight of 2920.01 g/mol. Its IUPAC name is (2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]oxane-2-carboxamide;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate.

Molecular Properties

Compound Name(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]oxane-2-carboxamide;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate
PubChem CID160986242
Molecular FormulaC152H166F23N11O21
Molecular Weight2920.01 g/mol
Exact Mass2918.19
IUPAC Name(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]oxane-2-carboxamide;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5c(F)cc(C(F)(F)F)cc5C4)(C4CC4)OC3)CC2)ccc1F.C[C@@H](NC(=O)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1)c1cc(F)cc(C(F)(F)F)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(F)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4CCc5c(F)cc(C(F)(F)F)cc5C4)(C4CC4)OC3)CC2)ccc1F
InChIInChI=1S/C31H33F5N2O5.C31H33F5N2O4.C31H34F4N2O5.C30H33F4N3O5.C29H33F5N2O2/c1-41-28(39)24-13-19(2-5-25(24)32)18-7-10-37(11-8-18)23-6-9-30(43-16-23,21-3-4-21)29(40)38-15-20-12-22(31(34,35)36)14-26(33)27(20)42-17-38;32-26-4-1-19(14-25(26)28(39)40)18-6-10-37(11-7-18)23-5-9-30(42-17-23,21-2-3-21)29(41)38-12-8-24-20(16-38)13-22(15-27(24)33)31(34,35)36;1-18-14-36(10-8-25(18)19-3-2-4-20(11-19)28(38)39)24-7-9-30(42-16-24,22-5-6-22)29(40)37-15-21-12-23(31(33,34)35)13-26(32)27(21)41-17-37;1-18-14-35(10-11-37(18)22-5-6-25(31)24(13-22)27(38)39)23-8-9-29(42-16-23,20-2-3-20)28(40)36-15-19-12-21(30(32,33)34)4-7-26(19)41-17-36;1-18(21-14-23(29(32,33)34)16-25(31)15-21)35-27(37)28(22-4-5-22)11-8-26(17-38-28)36-12-9-20(10-13-36)19-2-6-24(30)7-3-19/h2,5,12-14,18,21,23H,3-4,6-11,15-17H2,1H3;1,4,13-15,18,21,23H,2-3,5-12,16-17H2,(H,39,40);2-4,11-13,18,22,24-25H,5-10,14-17H2,1H3,(H,38,39);4-7,12-13,18,20,23H,2-3,8-11,14-17H2,1H3,(H,38,39);2-3,6-7,14-16,18,20,22,26H,4-5,8-13,17H2,1H3,(H,35,37)/t2*23-,30+;18-,24+,25-,30-;18-,23+,29-;18-,26-,28+/m11001/s1
InChIKeyTUABBYASLOOZIC-IOWMTTCYSA-N
XLogP28.23
TPSA341.82 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms207
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002920.01
LogP ≤ 528.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze (2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]oxane-2-carboxamide;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]oxane-2-carboxamide;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate?
The IUPAC name of (2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]oxane-2-carboxamide;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate (CID 160986242) is (2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]oxane-2-carboxamide;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate.
What is the SMILES notation for (2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]oxane-2-carboxamide;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate?
The canonical SMILES for (2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]oxane-2-carboxamide;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate is COC(=O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5c(F)cc(C(F)(F)F)cc5C4)(C4CC4)OC3)CC2)ccc1F.C[C@@H](NC(=O)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1)c1cc(F)cc(C(F)(F)F)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(F)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4CCc5c(F)cc(C(F)(F)F)cc5C4)(C4CC4)OC3)CC2)ccc1F.
What is the InChIKey of (2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]oxane-2-carboxamide;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate?
The InChIKey is TUABBYASLOOZIC-IOWMTTCYSA-N. The full InChI is InChI=1S/C31H33F5N2O5.C31H33F5N2O4.C31H34F4N2O5.C30H33F4N3O5.C29H33F5N2O2/c1-41-28(39)24-13-19(2-5-25(24)32)18-7-10-37(11-8-18)23-6-9-30(43-16-23,21-3-4-21)29(40)38-15-20-12-22(31(34,35)36)14-26(33)27(20)42-17-38;32-26-4-1-19(14-25(26)28(39)40)18-6-10-37(11-7-18)23-5-9-30(42-17-23,21-2-3-21)29(41)38-12-8-24-20(16-38)13-22(15-27(24)33)31(34,35)36;1-18-14-36(10-8-25(18)19-3-2-4-20(11-19)28(38)39)24-7-9-30(42-16-24,22-5-6-22)29(40)37-15-21-12-23(31(33,34)35)13-26(32)27(21)41-17-37;1-18-14-35(10-11-37(18)22-5-6-25(31)24(13-22)27(38)39)23-8-9-29(42-16-23,20-2-3-20)28(40)36-15-19-12-21(30(32,33)34)4-7-26(19)41-17-36;1-18(21-14-23(29(32,33)34)16-25(31)15-21)35-27(37)28(22-4-5-22)11-8-26(17-38-28)36-12-9-20(10-13-36)19-2-6-24(30)7-3-19/h2,5,12-14,18,21,23H,3-4,6-11,15-17H2,1H3;1,4,13-15,18,21,23H,2-3,5-12,16-17H2,(H,39,40);2-4,11-13,18,22,24-25H,5-10,14-17H2,1H3,(H,38,39);4-7,12-13,18,20,23H,2-3,8-11,14-17H2,1H3,(H,38,39);2-3,6-7,14-16,18,20,22,26H,4-5,8-13,17H2,1H3,(H,35,37)/t2*23-,30+;18-,24+,25-,30-;18-,23+,29-;18-,26-,28+/m11001/s1.
What are the key properties of (2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]oxane-2-carboxamide;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate?
(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]oxane-2-carboxamide;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate has a molecular weight of 2920.01 g/mol, XLogP of 28.23, 26 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]oxane-2-carboxamide;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate is sourced from PubChem (CID 160986242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).