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

C141H164F22N16O25 — CID 160982342

IUPAC2-[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
SMILESC[C@H]1CN(C2CC[C@@](C(=O)NCc3cc(OCC(=O)O)cc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(F)c(OC=O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CCN1CCCC(=O)O.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3ncc(C(F)(F)F)[nH]3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.O=C(O)c1cc(N2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)C[C@H]2CO)ccc1F.O=C(O)c1cc(O[C@H]2CCCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)C2)ccc1F
InChIInChI=1S/C31H35F4N3O7.C29H32F5N3O5.C29H31F5N2O5.C26H31F4N5O4.C26H35F4N3O4/c1-19-15-37(8-9-38(19)23-4-5-26(32)27(13-23)44-18-39)24-6-7-30(45-16-24,21-2-3-21)29(42)36-14-20-10-22(31(33,34)35)12-25(11-20)43-17-28(40)41;30-20-10-17(9-19(11-20)29(32,33)34)13-35-27(41)28(18-1-2-18)6-5-22(16-42-28)36-7-8-37(23(14-36)15-38)21-3-4-25(31)24(12-21)26(39)40;30-20-11-17(10-19(12-20)29(32,33)34)14-35-27(39)28(18-3-4-18)8-7-21(16-40-28)36-9-1-2-23(15-36)41-22-5-6-25(31)24(13-22)26(37)38;1-15-13-34(8-9-35(15)17-4-5-20(27)19(10-17)23(36)37)18-6-7-25(39-14-18,16-2-3-16)24(38)32-12-22-31-11-21(33-22)26(28,29)30;1-17-15-33(10-9-32(17)8-2-3-23(34)35)22-6-7-25(37-16-22,19-4-5-19)24(36)31-14-18-11-20(26(28,29)30)13-21(27)12-18/h4-5,10-13,18-19,21,24H,2-3,6-9,14-17H2,1H3,(H,36,42)(H,40,41);3-4,9-12,18,22-23,38H,1-2,5-8,13-16H2,(H,35,41)(H,39,40);5-6,10-13,18,21,23H,1-4,7-9,14-16H2,(H,35,39)(H,37,38);4-5,10-11,15-16,18H,2-3,6-9,12-14H2,1H3,(H,31,33)(H,32,38)(H,36,37);11-13,17,19,22H,2-10,14-16H2,1H3,(H,31,36)(H,34,35)/t19-,24?,30-;22-,23+,28+;21-,23+,28+;15-,18+,25-;17-,22+,25-/m01100/s1
InChIKeySZRIANXAZNLCKQ-AGZMGYNUSA-N
MW2900.91 g/mol
LogP20.06
Rot. Bonds43

About 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

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 (PubChem CID 160982342) has the molecular formula C141H164F22N16O25 and a molecular weight of 2900.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID160982342
Molecular FormulaC141H164F22N16O25
Molecular Weight2900.91 g/mol
Exact Mass2899.17
IUPAC Name2-[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
SMILESC[C@H]1CN(C2CC[C@@](C(=O)NCc3cc(OCC(=O)O)cc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(F)c(OC=O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CCN1CCCC(=O)O.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3ncc(C(F)(F)F)[nH]3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.O=C(O)c1cc(N2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)C[C@H]2CO)ccc1F.O=C(O)c1cc(O[C@H]2CCCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)C2)ccc1F
InChIInChI=1S/C31H35F4N3O7.C29H32F5N3O5.C29H31F5N2O5.C26H31F4N5O4.C26H35F4N3O4/c1-19-15-37(8-9-38(19)23-4-5-26(32)27(13-23)44-18-39)24-6-7-30(45-16-24,21-2-3-21)29(42)36-14-20-10-22(31(33,34)35)12-25(11-20)43-17-28(40)41;30-20-10-17(9-19(11-20)29(32,33)34)13-35-27(41)28(18-1-2-18)6-5-22(16-42-28)36-7-8-37(23(14-36)15-38)21-3-4-25(31)24(12-21)26(39)40;30-20-11-17(10-19(12-20)29(32,33)34)14-35-27(39)28(18-3-4-18)8-7-21(16-40-28)36-9-1-2-23(15-36)41-22-5-6-25(31)24(13-22)26(37)38;1-15-13-34(8-9-35(15)17-4-5-20(27)19(10-17)23(36)37)18-6-7-25(39-14-18,16-2-3-16)24(38)32-12-22-31-11-21(33-22)26(28,29)30;1-17-15-33(10-9-32(17)8-2-3-23(34)35)22-6-7-25(37-16-22,19-4-5-19)24(36)31-14-18-11-20(26(28,29)30)13-21(27)12-18/h4-5,10-13,18-19,21,24H,2-3,6-9,14-17H2,1H3,(H,36,42)(H,40,41);3-4,9-12,18,22-23,38H,1-2,5-8,13-16H2,(H,35,41)(H,39,40);5-6,10-13,18,21,23H,1-4,7-9,14-16H2,(H,35,39)(H,37,38);4-5,10-11,15-16,18H,2-3,6-9,12-14H2,1H3,(H,31,33)(H,32,38)(H,36,37);11-13,17,19,22H,2-10,14-16H2,1H3,(H,31,36)(H,34,35)/t19-,24?,30-;22-,23+,28+;21-,23+,28+;15-,18+,25-;17-,22+,25-/m01100/s1
InChIKeySZRIANXAZNLCKQ-AGZMGYNUSA-N
XLogP20.06
TPSA500.98 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds43
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002900.91
LogP ≤ 520.06
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CN(C2CC[C@@](C(=O)NCc3cc(OCC(=O)O)cc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(F)c(OC=O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CCN1CCCC(=O)O.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3ncc(C(F)(F)F)[nH]3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.O=C(O)c1cc(N2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)C[C@H]2CO)ccc1F.O=C(O)c1cc(O[C@H]2CCCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)C2)ccc1F.
What is the InChIKey of 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?
The InChIKey is SZRIANXAZNLCKQ-AGZMGYNUSA-N. The full InChI is InChI=1S/C31H35F4N3O7.C29H32F5N3O5.C29H31F5N2O5.C26H31F4N5O4.C26H35F4N3O4/c1-19-15-37(8-9-38(19)23-4-5-26(32)27(13-23)44-18-39)24-6-7-30(45-16-24,21-2-3-21)29(42)36-14-20-10-22(31(33,34)35)12-25(11-20)43-17-28(40)41;30-20-10-17(9-19(11-20)29(32,33)34)13-35-27(41)28(18-1-2-18)6-5-22(16-42-28)36-7-8-37(23(14-36)15-38)21-3-4-25(31)24(12-21)26(39)40;30-20-11-17(10-19(12-20)29(32,33)34)14-35-27(39)28(18-3-4-18)8-7-21(16-40-28)36-9-1-2-23(15-36)41-22-5-6-25(31)24(13-22)26(37)38;1-15-13-34(8-9-35(15)17-4-5-20(27)19(10-17)23(36)37)18-6-7-25(39-14-18,16-2-3-16)24(38)32-12-22-31-11-21(33-22)26(28,29)30;1-17-15-33(10-9-32(17)8-2-3-23(34)35)22-6-7-25(37-16-22,19-4-5-19)24(36)31-14-18-11-20(26(28,29)30)13-21(27)12-18/h4-5,10-13,18-19,21,24H,2-3,6-9,14-17H2,1H3,(H,36,42)(H,40,41);3-4,9-12,18,22-23,38H,1-2,5-8,13-16H2,(H,35,41)(H,39,40);5-6,10-13,18,21,23H,1-4,7-9,14-16H2,(H,35,39)(H,37,38);4-5,10-11,15-16,18H,2-3,6-9,12-14H2,1H3,(H,31,33)(H,32,38)(H,36,37);11-13,17,19,22H,2-10,14-16H2,1H3,(H,31,36)(H,34,35)/t19-,24?,30-;22-,23+,28+;21-,23+,28+;15-,18+,25-;17-,22+,25-/m01100/s1.
What are the key properties of 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?
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 has a molecular weight of 2900.91 g/mol, XLogP of 20.06, 43 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160982342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).