5-[1-[(6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-3-carboxylic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid

C139H163F20N19O18 — CID 158603156

IUPAC5-[1-[(6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-3-carboxylic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
SMILESCC(C)N1CCN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)C[C@@H]1C.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3CCn4c(nnc4C(F)(F)F)C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCCc3cccc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.O=C(O)[C@@H]1CN([C@@H]2CC[C@@](C(=O)Nc3nc4ccc(C(F)(F)F)cc4[nH]3)(C3CC3)OC2)CC[C@H]1c1ccc(F)cc1.O=C(O)c1cncc(C2CCN(C3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)CC2)c1
InChIInChI=1S/C30H35F4N3O4.C29H30F4N4O4.C28H31F4N3O4.C27H32F4N6O4.C25H35F4N3O2/c1-19-17-36(13-14-37(19)23-7-8-26(31)25(16-23)27(38)39)24-9-11-29(41-18-24,21-5-6-21)28(40)35-12-10-20-3-2-4-22(15-20)30(32,33)34;30-19-6-1-16(2-7-19)21-10-12-37(14-22(21)25(38)39)20-9-11-28(41-15-20,17-3-4-17)26(40)36-27-34-23-8-5-18(29(31,32)33)13-24(23)35-27;29-23-10-17(9-22(12-23)28(30,31)32)13-34-26(38)27(21-1-2-21)6-3-24(16-39-27)35-7-4-18(5-8-35)19-11-20(25(36)37)15-33-14-19;1-16-13-34(8-10-36(16)18-4-5-21(28)20(12-18)23(38)39)19-6-7-26(41-15-19,17-2-3-17)25(40)35-9-11-37-22(14-35)32-33-24(37)27(29,30)31;1-16(2)32-9-8-31(14-17(32)3)22-6-7-24(34-15-22,19-4-5-19)23(33)30-13-18-10-20(25(27,28)29)12-21(26)11-18/h2-4,7-8,15-16,19,21,24H,5-6,9-14,17-18H2,1H3,(H,35,40)(H,38,39);1-2,5-8,13,17,20-22H,3-4,9-12,14-15H2,(H,38,39)(H2,34,35,36,40);9-12,14-15,18,21,24H,1-8,13,16H2,(H,34,38)(H,36,37);4-5,12,16-17,19H,2-3,6-11,13-15H2,1H3,(H,38,39);10-12,16-17,19,22H,4-9,13-15H2,1-3H3,(H,30,33)/t19-,24+,29-;20-,21+,22-,28+;24?,27-;16-,19+,26-;17-,22+,24-/m01000/s1
InChIKeyHVWSXQPAOJFUIN-VQVCZFJUSA-N
MW2767.91 g/mol
LogP21.90
Rot. Bonds32

About 5-[1-[(6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-3-carboxylic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid

5-[1-[(6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-3-carboxylic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (PubChem CID 158603156) has the molecular formula C139H163F20N19O18 and a molecular weight of 2767.91 g/mol. Its IUPAC name is 5-[1-[(6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-3-carboxylic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[1-[(6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-3-carboxylic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
PubChem CID158603156
Molecular FormulaC139H163F20N19O18
Molecular Weight2767.91 g/mol
Exact Mass2766.21
IUPAC Name5-[1-[(6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-3-carboxylic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
SMILESCC(C)N1CCN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)C[C@@H]1C.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3CCn4c(nnc4C(F)(F)F)C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCCc3cccc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.O=C(O)[C@@H]1CN([C@@H]2CC[C@@](C(=O)Nc3nc4ccc(C(F)(F)F)cc4[nH]3)(C3CC3)OC2)CC[C@H]1c1ccc(F)cc1.O=C(O)c1cncc(C2CCN(C3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)CC2)c1
InChIInChI=1S/C30H35F4N3O4.C29H30F4N4O4.C28H31F4N3O4.C27H32F4N6O4.C25H35F4N3O2/c1-19-17-36(13-14-37(19)23-7-8-26(31)25(16-23)27(38)39)24-9-11-29(41-18-24,21-5-6-21)28(40)35-12-10-20-3-2-4-22(15-20)30(32,33)34;30-19-6-1-16(2-7-19)21-10-12-37(14-22(21)25(38)39)20-9-11-28(41-15-20,17-3-4-17)26(40)36-27-34-23-8-5-18(29(31,32)33)13-24(23)35-27;29-23-10-17(9-22(12-23)28(30,31)32)13-34-26(38)27(21-1-2-21)6-3-24(16-39-27)35-7-4-18(5-8-35)19-11-20(25(36)37)15-33-14-19;1-16-13-34(8-10-36(16)18-4-5-21(28)20(12-18)23(38)39)19-6-7-26(41-15-19,17-2-3-17)25(40)35-9-11-37-22(14-35)32-33-24(37)27(29,30)31;1-16(2)32-9-8-31(14-17(32)3)22-6-7-24(34-15-22,19-4-5-19)23(33)30-13-18-10-20(25(27,28)29)12-21(26)11-18/h2-4,7-8,15-16,19,21,24H,5-6,9-14,17-18H2,1H3,(H,35,40)(H,38,39);1-2,5-8,13,17,20-22H,3-4,9-12,14-15H2,(H,38,39)(H2,34,35,36,40);9-12,14-15,18,21,24H,1-8,13,16H2,(H,34,38)(H,36,37);4-5,12,16-17,19H,2-3,6-11,13-15H2,1H3,(H,38,39);10-12,16-17,19,22H,4-9,13-15H2,1-3H3,(H,30,33)/t19-,24+,29-;20-,21+,22-,28+;24?,27-;16-,19+,26-;17-,22+,24-/m01000/s1
InChIKeyHVWSXQPAOJFUIN-VQVCZFJUSA-N
XLogP21.90
TPSA430.26 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds32
Heavy Atoms196
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002767.91
LogP ≤ 521.90
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Analyze 5-[1-[(6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-3-carboxylic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-4-methylbenzoic acid;5-[1-[(6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-3-carboxylic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
CID 165032655
carbanide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-morpholin-4-ylbenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-morpholin-4-yl-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]benzamide;6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyridin-2-amine;tungsten
CID 157567173
2-[4-(2,3-difluorophenyl)phenyl]-1H-benzimidazole-4-carboxylic acid;6-fluoro-2-(4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-(2-oxo-1-pyridinyl)phenyl]-3H-indole-4-carboxylic acid;6-methyl-2-(4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid;2-(4-morpholin-4-ylphenyl)-3H-indole-4-carboxylic acid;2-[4-(2-oxo-1-pyridinyl)phenyl]-3H-indole-4-carboxylic acid;2-(4-phenylphenyl)-3H-indene-4-carboxylic acid;2-(4-pyridin-4-ylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 158387628
2-(2-amino-5-phenylphenyl)-1-[2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;tert-butyl N-[2-[2-[2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 161001820
9-[[5-[(3R)-3-amino-3-(cyclopropyloxymethyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine;tert-butyl N-[1-(cyclopropyloxymethyl)-3-[6-(3,4-difluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]cyclohexyl]carbamate;tert-butyl N-[9-[[5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-(cyclopropyloxymethyl)piperidin-3-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methane;methyl 5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)pyridine-4-carboxylate;methyl 2-(3,4-difluorophenyl)-5-fluoropyridine-4-carboxylate
CID 167560492

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-3-carboxylic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The IUPAC name of 5-[1-[(6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-3-carboxylic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (CID 158603156) is 5-[1-[(6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-3-carboxylic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[1-[(6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-3-carboxylic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[1-[(6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-3-carboxylic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is CC(C)N1CCN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)C[C@@H]1C.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3CCn4c(nnc4C(F)(F)F)C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCCc3cccc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.O=C(O)[C@@H]1CN([C@@H]2CC[C@@](C(=O)Nc3nc4ccc(C(F)(F)F)cc4[nH]3)(C3CC3)OC2)CC[C@H]1c1ccc(F)cc1.O=C(O)c1cncc(C2CCN(C3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)CC2)c1.
What is the InChIKey of 5-[1-[(6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-3-carboxylic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The InChIKey is HVWSXQPAOJFUIN-VQVCZFJUSA-N. The full InChI is InChI=1S/C30H35F4N3O4.C29H30F4N4O4.C28H31F4N3O4.C27H32F4N6O4.C25H35F4N3O2/c1-19-17-36(13-14-37(19)23-7-8-26(31)25(16-23)27(38)39)24-9-11-29(41-18-24,21-5-6-21)28(40)35-12-10-20-3-2-4-22(15-20)30(32,33)34;30-19-6-1-16(2-7-19)21-10-12-37(14-22(21)25(38)39)20-9-11-28(41-15-20,17-3-4-17)26(40)36-27-34-23-8-5-18(29(31,32)33)13-24(23)35-27;29-23-10-17(9-22(12-23)28(30,31)32)13-34-26(38)27(21-1-2-21)6-3-24(16-39-27)35-7-4-18(5-8-35)19-11-20(25(36)37)15-33-14-19;1-16-13-34(8-10-36(16)18-4-5-21(28)20(12-18)23(38)39)19-6-7-26(41-15-19,17-2-3-17)25(40)35-9-11-37-22(14-35)32-33-24(37)27(29,30)31;1-16(2)32-9-8-31(14-17(32)3)22-6-7-24(34-15-22,19-4-5-19)23(33)30-13-18-10-20(25(27,28)29)12-21(26)11-18/h2-4,7-8,15-16,19,21,24H,5-6,9-14,17-18H2,1H3,(H,35,40)(H,38,39);1-2,5-8,13,17,20-22H,3-4,9-12,14-15H2,(H,38,39)(H2,34,35,36,40);9-12,14-15,18,21,24H,1-8,13,16H2,(H,34,38)(H,36,37);4-5,12,16-17,19H,2-3,6-11,13-15H2,1H3,(H,38,39);10-12,16-17,19,22H,4-9,13-15H2,1-3H3,(H,30,33)/t19-,24+,29-;20-,21+,22-,28+;24?,27-;16-,19+,26-;17-,22+,24-/m01000/s1.
What are the key properties of 5-[1-[(6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-3-carboxylic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
5-[1-[(6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-3-carboxylic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid has a molecular weight of 2767.91 g/mol, XLogP of 21.90, 32 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-3-carboxylic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 158603156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).