(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

C145H161F21N14O18 — CID 165032655

IUPAC(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
SMILESC[C@H]1CN([C@@H]2CC[C@@](C(=O)NCCc3cccc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.Cc1ccc(C(=O)O)cc1C1CCN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CC1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.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.C30H34F4N2O4.C29H30F4N4O4.C28H31F5N2O2.C28H31F4N3O4/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;1-18-2-3-21(27(37)38)14-26(18)20-7-10-36(11-8-20)25-6-9-29(40-17-25,22-4-5-22)28(39)35-16-19-12-23(30(32,33)34)15-24(31)13-19;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;29-23-5-1-19(2-6-23)20-8-11-35(12-9-20)25-7-10-27(37-17-25,21-3-4-21)26(36)34-16-18-13-22(28(31,32)33)15-24(30)14-18;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/h2-4,7-8,15-16,19,21,24H,5-6,9-14,17-18H2,1H3,(H,35,40)(H,38,39);2-3,12-15,20,22,25H,4-11,16-17H2,1H3,(H,35,39)(H,37,38);1-2,5-8,13,17,20-22H,3-4,9-12,14-15H2,(H,38,39)(H2,34,35,36,40);1-2,5-6,13-15,20-21,25H,3-4,7-12,16-17H2,(H,34,36);9-12,14-15,18,21,24H,1-8,13,16H2,(H,34,38)(H,36,37)/t19-,24+,29-;25-,29+;20-,21+,22-,28+;25-,27+;24?,27-/m01110/s1
InChIKeyMXEDNYXGRFLKJO-DKEZMANZSA-N
MW2786.92 g/mol
LogP26.16
Rot. Bonds34

About (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

(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 (PubChem CID 165032655) has the molecular formula C145H161F21N14O18 and a molecular weight of 2786.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165032655
Molecular FormulaC145H161F21N14O18
Molecular Weight2786.92 g/mol
Exact Mass2785.18
IUPAC Name(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
SMILESC[C@H]1CN([C@@H]2CC[C@@](C(=O)NCCc3cccc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.Cc1ccc(C(=O)O)cc1C1CCN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CC1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.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.C30H34F4N2O4.C29H30F4N4O4.C28H31F5N2O2.C28H31F4N3O4/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;1-18-2-3-21(27(37)38)14-26(18)20-7-10-36(11-8-20)25-6-9-29(40-17-25,22-4-5-22)28(39)35-16-19-12-23(30(32,33)34)15-24(31)13-19;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;29-23-5-1-19(2-6-23)20-8-11-35(12-9-20)25-7-10-27(37-17-25,21-3-4-21)26(36)34-16-18-13-22(28(31,32)33)15-24(30)14-18;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/h2-4,7-8,15-16,19,21,24H,5-6,9-14,17-18H2,1H3,(H,35,40)(H,38,39);2-3,12-15,20,22,25H,4-11,16-17H2,1H3,(H,35,39)(H,37,38);1-2,5-8,13,17,20-22H,3-4,9-12,14-15H2,(H,38,39)(H2,34,35,36,40);1-2,5-6,13-15,20-21,25H,3-4,7-12,16-17H2,(H,34,36);9-12,14-15,18,21,24H,1-8,13,16H2,(H,34,38)(H,36,37)/t19-,24+,29-;25-,29+;20-,21+,22-,28+;25-,27+;24?,27-/m01110/s1
InChIKeyMXEDNYXGRFLKJO-DKEZMANZSA-N
XLogP26.16
TPSA401.86 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds34
Heavy Atoms198
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002786.92
LogP ≤ 526.16
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide
CID 131992276
ethyl 3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate
CID 122700692
(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide
CID 145191747
5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid
CID 131992354
4-fluoro-3-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyloxan-3-yl]piperidin-4-yl]benzoic acid
CID 146521601
5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[(3R,4S)-1-[4-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-cyclopropylcyclohexyl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-ethoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
CID 157380415
2-[3-[[[(2S)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-formyloxyphenyl)-3-methylpiperazin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-fluorobenzoic acid;4-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]butanoic acid;5-[(3S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-3-yl]oxy-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
CID 160982342
5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
CID 167069031
5-[(2S)-4-[(6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
CID 131992312
(3S)-1-[(6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
CID 145191737
(3S,4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
CID 131992370
(4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
CID 131992334

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is 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.Cc1ccc(C(=O)O)cc1C1CCN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CC1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.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 (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?
The InChIKey is MXEDNYXGRFLKJO-DKEZMANZSA-N. The full InChI is InChI=1S/C30H35F4N3O4.C30H34F4N2O4.C29H30F4N4O4.C28H31F5N2O2.C28H31F4N3O4/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;1-18-2-3-21(27(37)38)14-26(18)20-7-10-36(11-8-20)25-6-9-29(40-17-25,22-4-5-22)28(39)35-16-19-12-23(30(32,33)34)15-24(31)13-19;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;29-23-5-1-19(2-6-23)20-8-11-35(12-9-20)25-7-10-27(37-17-25,21-3-4-21)26(36)34-16-18-13-22(28(31,32)33)15-24(30)14-18;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/h2-4,7-8,15-16,19,21,24H,5-6,9-14,17-18H2,1H3,(H,35,40)(H,38,39);2-3,12-15,20,22,25H,4-11,16-17H2,1H3,(H,35,39)(H,37,38);1-2,5-8,13,17,20-22H,3-4,9-12,14-15H2,(H,38,39)(H2,34,35,36,40);1-2,5-6,13-15,20-21,25H,3-4,7-12,16-17H2,(H,34,36);9-12,14-15,18,21,24H,1-8,13,16H2,(H,34,38)(H,36,37)/t19-,24+,29-;25-,29+;20-,21+,22-,28+;25-,27+;24?,27-/m01110/s1.
What are the key properties of (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?
(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 has a molecular weight of 2786.92 g/mol, XLogP of 26.16, 34 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165032655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).