(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[(1R,5S,7aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid

C135H104F35N7O18 — CID 157081094

IUPAC(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[(1R,5S,7aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12.COc1cc(F)c(C(C)C)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.COc1ccc(C2CCC(C(=O)O)CC2)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C)cc(C(F)(F)F)c3)OC(=O)N12.COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C35H24F10N2O5.C35H33F6NO5.C34H24F9N3O5.C31H23F10NO3/c1-15-7-16(31(48)49)3-4-20(15)21-11-23(28(51-2)13-25(21)36)24-14-46-29(35(43,44)45)12-22(24)26-5-6-27-30(52-32(50)47(26)27)17-8-18(33(37,38)39)10-19(9-17)34(40,41)42;1-18-13-22(15-24(14-18)35(39,40)41)31-29-11-10-28(42(29)33(45)47-31)26-17-23(34(36,37)38)8-9-25(26)27-16-21(7-12-30(27)46-2)19-3-5-20(6-4-19)32(43)44;1-15-7-16(30(47)48)3-4-21(15)18-10-23(29(50-2)45-13-18)24-14-44-27(34(41,42)43)12-22(24)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;1-14(2)20-12-22(26(44-3)13-23(20)32)19-5-4-16(29(33,34)35)11-21(19)24-6-7-25-27(45-28(43)42(24)25)15-8-17(30(36,37)38)10-18(9-15)31(39,40)41/h3-4,7-14,26-27,30H,5-6H2,1-2H3,(H,48,49);7-9,12-17,19-20,28-29,31H,3-6,10-11H2,1-2H3,(H,43,44);3-4,7-14,25-26,28H,5-6H2,1-2H3,(H,47,48);4-14,24-25,27H,1-3H3/t26-,27-,30+;19?,20?,28-,29-,31+;25-,26-,28+;24-,25-,27+/m0000/s1
InChIKeyADNYXZKXXMOWBS-VIOLYEQZSA-N
MW2777.28 g/mol
LogP38.62
Rot. Bonds23

About (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[(1R,5S,7aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid

(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[(1R,5S,7aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid (PubChem CID 157081094) has the molecular formula C135H104F35N7O18 and a molecular weight of 2777.28 g/mol. Its IUPAC name is (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[(1R,5S,7aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[(1R,5S,7aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid
PubChem CID157081094
Molecular FormulaC135H104F35N7O18
Molecular Weight2777.28 g/mol
Exact Mass2775.69
IUPAC Name(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[(1R,5S,7aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12.COc1cc(F)c(C(C)C)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.COc1ccc(C2CCC(C(=O)O)CC2)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C)cc(C(F)(F)F)c3)OC(=O)N12.COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C35H24F10N2O5.C35H33F6NO5.C34H24F9N3O5.C31H23F10NO3/c1-15-7-16(31(48)49)3-4-20(15)21-11-23(28(51-2)13-25(21)36)24-14-46-29(35(43,44)45)12-22(24)26-5-6-27-30(52-32(50)47(26)27)17-8-18(33(37,38)39)10-19(9-17)34(40,41)42;1-18-13-22(15-24(14-18)35(39,40)41)31-29-11-10-28(42(29)33(45)47-31)26-17-23(34(36,37)38)8-9-25(26)27-16-21(7-12-30(27)46-2)19-3-5-20(6-4-19)32(43)44;1-15-7-16(30(47)48)3-4-21(15)18-10-23(29(50-2)45-13-18)24-14-44-27(34(41,42)43)12-22(24)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;1-14(2)20-12-22(26(44-3)13-23(20)32)19-5-4-16(29(33,34)35)11-21(19)24-6-7-25-27(45-28(43)42(24)25)15-8-17(30(36,37)38)10-18(9-15)31(39,40)41/h3-4,7-14,26-27,30H,5-6H2,1-2H3,(H,48,49);7-9,12-17,19-20,28-29,31H,3-6,10-11H2,1-2H3,(H,43,44);3-4,7-14,25-26,28H,5-6H2,1-2H3,(H,47,48);4-14,24-25,27H,1-3H3/t26-,27-,30+;19?,20?,28-,29-,31+;25-,26-,28+;24-,25-,27+/m0000/s1
InChIKeyADNYXZKXXMOWBS-VIOLYEQZSA-N
XLogP38.62
TPSA305.65 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms195
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002777.28
LogP ≤ 538.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[(1R,5S,7aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[(1R,5S,7aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid (CID 157081094) is (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[(1R,5S,7aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[(1R,5S,7aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[(1R,5S,7aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid is COc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12.COc1cc(F)c(C(C)C)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.COc1ccc(C2CCC(C(=O)O)CC2)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C)cc(C(F)(F)F)c3)OC(=O)N12.COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12.
What is the InChIKey of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[(1R,5S,7aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid?
The InChIKey is ADNYXZKXXMOWBS-VIOLYEQZSA-N. The full InChI is InChI=1S/C35H24F10N2O5.C35H33F6NO5.C34H24F9N3O5.C31H23F10NO3/c1-15-7-16(31(48)49)3-4-20(15)21-11-23(28(51-2)13-25(21)36)24-14-46-29(35(43,44)45)12-22(24)26-5-6-27-30(52-32(50)47(26)27)17-8-18(33(37,38)39)10-19(9-17)34(40,41)42;1-18-13-22(15-24(14-18)35(39,40)41)31-29-11-10-28(42(29)33(45)47-31)26-17-23(34(36,37)38)8-9-25(26)27-16-21(7-12-30(27)46-2)19-3-5-20(6-4-19)32(43)44;1-15-7-16(30(47)48)3-4-21(15)18-10-23(29(50-2)45-13-18)24-14-44-27(34(41,42)43)12-22(24)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;1-14(2)20-12-22(26(44-3)13-23(20)32)19-5-4-16(29(33,34)35)11-21(19)24-6-7-25-27(45-28(43)42(24)25)15-8-17(30(36,37)38)10-18(9-15)31(39,40)41/h3-4,7-14,26-27,30H,5-6H2,1-2H3,(H,48,49);7-9,12-17,19-20,28-29,31H,3-6,10-11H2,1-2H3,(H,43,44);3-4,7-14,25-26,28H,5-6H2,1-2H3,(H,47,48);4-14,24-25,27H,1-3H3/t26-,27-,30+;19?,20?,28-,29-,31+;25-,26-,28+;24-,25-,27+/m0000/s1.
What are the key properties of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[(1R,5S,7aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid?
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[(1R,5S,7aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid has a molecular weight of 2777.28 g/mol, XLogP of 38.62, 23 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid;4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[(1R,5S,7aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 157081094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).