4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

C139H92F36N10O20 — CID 158222372

IUPAC4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ncc(C(F)(F)F)cc1[C@@H]1C=C[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12.COc1ncc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1ncc(C(F)(F)F)cc1[C@@H]1C=C[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12.COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1C=C[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12.COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ncc(C(F)(F)F)cc1[C@@H]1C=C[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C35H24F9N3O5.2C35H23F9N2O5.C34H22F9N3O5/c1-15-6-18(31(48)49)7-16(2)27(15)19-10-24(30(51-3)46-13-19)28-23(12-22(14-45-28)35(42,43)44)25-4-5-26-29(52-32(50)47(25)26)17-8-20(33(36,37)38)11-21(9-17)34(39,40)41;1-16-9-18(31(47)48)3-5-23(16)17-4-8-28(50-2)25(12-17)29-24(14-22(15-45-29)35(42,43)44)26-6-7-27-30(51-32(49)46(26)27)19-10-20(33(36,37)38)13-21(11-19)34(39,40)41;1-16-9-17(31(47)48)3-5-23(16)19-12-26(30(50-2)45-15-19)24-6-4-20(33(36,37)38)14-25(24)27-7-8-28-29(51-32(49)46(27)28)18-10-21(34(39,40)41)13-22(11-18)35(42,43)44;1-15-7-16(30(47)48)3-4-22(15)18-10-24(29(50-2)45-13-18)27-23(12-21(14-44-27)34(41,42)43)25-5-6-26-28(51-31(49)46(25)26)17-8-19(32(35,36)37)11-20(9-17)33(38,39)40/h4-14,25-26,29H,1-3H3,(H,48,49);3-15,26-27,30H,1-2H3,(H,47,48);3-15,27-29H,1-2H3,(H,47,48);3-14,25-26,28H,1-2H3,(H,47,48)/t25-,26-,29+;26-,27-,30+;27-,28-,29+;25-,26-,28+/m0000/s1
InChIKeyGDJVYGRMAXGHKQ-QWNDTQRPSA-N
MW2906.24 g/mol
LogP37.74
Rot. Bonds24

About 4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (PubChem CID 158222372) has the molecular formula C139H92F36N10O20 and a molecular weight of 2906.24 g/mol. Its IUPAC name is 4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
PubChem CID158222372
Molecular FormulaC139H92F36N10O20
Molecular Weight2906.24 g/mol
Exact Mass2904.59
IUPAC Name4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ncc(C(F)(F)F)cc1[C@@H]1C=C[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12.COc1ncc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1ncc(C(F)(F)F)cc1[C@@H]1C=C[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12.COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1C=C[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12.COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ncc(C(F)(F)F)cc1[C@@H]1C=C[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C35H24F9N3O5.2C35H23F9N2O5.C34H22F9N3O5/c1-15-6-18(31(48)49)7-16(2)27(15)19-10-24(30(51-3)46-13-19)28-23(12-22(14-45-28)35(42,43)44)25-4-5-26-29(52-32(50)47(25)26)17-8-20(33(36,37)38)11-21(9-17)34(39,40)41;1-16-9-18(31(47)48)3-5-23(16)17-4-8-28(50-2)25(12-17)29-24(14-22(15-45-29)35(42,43)44)26-6-7-27-30(51-32(49)46(26)27)19-10-20(33(36,37)38)13-21(11-19)34(39,40)41;1-16-9-17(31(47)48)3-5-23(16)19-12-26(30(50-2)45-15-19)24-6-4-20(33(36,37)38)14-25(24)27-7-8-28-29(51-32(49)46(27)28)18-10-21(34(39,40)41)13-22(11-18)35(42,43)44;1-15-7-16(30(47)48)3-4-22(15)18-10-24(29(50-2)45-13-18)27-23(12-21(14-44-27)34(41,42)43)25-5-6-26-28(51-31(49)46(25)26)17-8-19(32(35,36)37)11-20(9-17)33(38,39)40/h4-14,25-26,29H,1-3H3,(H,48,49);3-15,26-27,30H,1-2H3,(H,47,48);3-15,27-29H,1-2H3,(H,47,48);3-14,25-26,28H,1-2H3,(H,47,48)/t25-,26-,29+;26-,27-,30+;27-,28-,29+;25-,26-,28+/m0000/s1
InChIKeyGDJVYGRMAXGHKQ-QWNDTQRPSA-N
XLogP37.74
TPSA381.62 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms205
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002906.24
LogP ≤ 537.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (CID 158222372) is 4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ncc(C(F)(F)F)cc1[C@@H]1C=C[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12.COc1ncc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1ncc(C(F)(F)F)cc1[C@@H]1C=C[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12.COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1C=C[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12.COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ncc(C(F)(F)F)cc1[C@@H]1C=C[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12.
What is the InChIKey of 4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The InChIKey is GDJVYGRMAXGHKQ-QWNDTQRPSA-N. The full InChI is InChI=1S/C35H24F9N3O5.2C35H23F9N2O5.C34H22F9N3O5/c1-15-6-18(31(48)49)7-16(2)27(15)19-10-24(30(51-3)46-13-19)28-23(12-22(14-45-28)35(42,43)44)25-4-5-26-29(52-32(50)47(25)26)17-8-20(33(36,37)38)11-21(9-17)34(39,40)41;1-16-9-18(31(47)48)3-5-23(16)17-4-8-28(50-2)25(12-17)29-24(14-22(15-45-29)35(42,43)44)26-6-7-27-30(51-32(49)46(26)27)19-10-20(33(36,37)38)13-21(11-19)34(39,40)41;1-16-9-17(31(47)48)3-5-23(16)19-12-26(30(50-2)45-15-19)24-6-4-20(33(36,37)38)14-25(24)27-7-8-28-29(51-32(49)46(27)28)18-10-21(34(39,40)41)13-22(11-18)35(42,43)44;1-15-7-16(30(47)48)3-4-22(15)18-10-24(29(50-2)45-13-18)27-23(12-21(14-44-27)34(41,42)43)25-5-6-26-28(51-31(49)46(25)26)17-8-19(32(35,36)37)11-20(9-17)33(38,39)40/h4-14,25-26,29H,1-3H3,(H,48,49);3-15,26-27,30H,1-2H3,(H,47,48);3-15,27-29H,1-2H3,(H,47,48);3-14,25-26,28H,1-2H3,(H,47,48)/t25-,26-,29+;26-,27-,30+;27-,28-,29+;25-,26-,28+/m0000/s1.
What are the key properties of 4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid has a molecular weight of 2906.24 g/mol, XLogP of 37.74, 24 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid;4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 158222372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).