4-[5-[2-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[4-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid

C140H100F36N8O16 — CID 157248920

IUPAC4-[5-[2-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[4-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)cc1[C@@H]1CC[C@@H]2C1=NO[C@@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1.COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)cc1[C@H]1CC[C@H]2C1=NO[C@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1.COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@@H]2C1=NO[C@@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1.COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@H]1CC[C@H]2C1=NO[C@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/4C35H25F9N2O4/c2*1-16-9-18(32(47)48)3-5-22(16)17-4-8-28(49-2)26(12-17)27-15-45-29(35(42,43)44)14-25(27)23-6-7-24-30(23)46-50-31(24)19-10-20(33(36,37)38)13-21(11-19)34(39,40)41;2*1-16-9-17(32(47)48)3-5-23(16)19-12-28(31(49-2)45-15-19)24-6-4-20(33(36,37)38)14-27(24)25-7-8-26-29(25)46-50-30(26)18-10-21(34(39,40)41)13-22(11-18)35(42,43)44/h2*3-5,8-15,23-24,31H,6-7H2,1-2H3,(H,47,48);2*3-6,9-15,25-26,30H,7-8H2,1-2H3,(H,47,48)/t2*23-,24+,31+;2*25-,26+,30+/m1010/s1
InChIKeyAWCNKSAFKUJHAG-NDNPSDQJSA-N
MW2834.31 g/mol
LogP40.43
Rot. Bonds24

About 4-[5-[2-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[4-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid

4-[5-[2-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[4-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 157248920) has the molecular formula C140H100F36N8O16 and a molecular weight of 2834.31 g/mol. Its IUPAC name is 4-[5-[2-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[4-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[2-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[4-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID157248920
Molecular FormulaC140H100F36N8O16
Molecular Weight2834.31 g/mol
Exact Mass2832.67
IUPAC Name4-[5-[2-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[4-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)cc1[C@@H]1CC[C@@H]2C1=NO[C@@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1.COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)cc1[C@H]1CC[C@H]2C1=NO[C@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1.COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@@H]2C1=NO[C@@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1.COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@H]1CC[C@H]2C1=NO[C@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/4C35H25F9N2O4/c2*1-16-9-18(32(47)48)3-5-22(16)17-4-8-28(49-2)26(12-17)27-15-45-29(35(42,43)44)14-25(27)23-6-7-24-30(23)46-50-31(24)19-10-20(33(36,37)38)13-21(11-19)34(39,40)41;2*1-16-9-17(32(47)48)3-5-23(16)19-12-28(31(49-2)45-15-19)24-6-4-20(33(36,37)38)14-27(24)25-7-8-26-29(25)46-50-30(26)18-10-21(34(39,40)41)13-22(11-18)35(42,43)44/h2*3-5,8-15,23-24,31H,6-7H2,1-2H3,(H,47,48);2*3-6,9-15,25-26,30H,7-8H2,1-2H3,(H,47,48)/t2*23-,24+,31+;2*25-,26+,30+/m1010/s1
InChIKeyAWCNKSAFKUJHAG-NDNPSDQJSA-N
XLogP40.43
TPSA324.04 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms200
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002834.31
LogP ≤ 540.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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

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Related Compounds

4-[5-[2-[(3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 118189784
4-[3-[4-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)pyridin-3-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 118189786
4-[3-[2-[(3S,3aR,6S)-3-[2-(trifluoromethyl)pyridin-4-yl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 118189788
4-[3-[4-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)pyridin-3-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 118189792
4-[3-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)pyridin-3-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 118700977
4-[5-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)pyridin-3-yl]-6-methoxypyridin-3-yl]-3-methylbenzoic acid
CID 118700978
4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxypyridin-3-yl]-6-methoxypyridin-3-yl]-3-methylbenzoic acid
CID 118700980
4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[(5S)-5-[2-(trifluoromethyl)pyridin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]pyridin-3-yl]-3-methylbenzoic acid
CID 118856942
4-[5-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)pyridin-3-yl]-6-methoxypyridin-3-yl]-3-methylbenzoic acid
CID 122653740
4-[5-[2-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)pyridin-3-yl]-6-methoxypyridin-3-yl]-3-methylbenzoic acid
CID 122660760
4-[3-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 123583285
4-[4-methoxy-3-[4-(trifluoromethyl)-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]phenyl]phenyl]-3-methylbenzoic acid
CID 123951284

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[4-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[2-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[4-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 157248920) is 4-[5-[2-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[4-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[2-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[4-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[2-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[4-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)cc1[C@@H]1CC[C@@H]2C1=NO[C@@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1.COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)cc1[C@H]1CC[C@H]2C1=NO[C@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1.COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@@H]2C1=NO[C@@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1.COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@H]1CC[C@H]2C1=NO[C@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[5-[2-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[4-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is AWCNKSAFKUJHAG-NDNPSDQJSA-N. The full InChI is InChI=1S/4C35H25F9N2O4/c2*1-16-9-18(32(47)48)3-5-22(16)17-4-8-28(49-2)26(12-17)27-15-45-29(35(42,43)44)14-25(27)23-6-7-24-30(23)46-50-31(24)19-10-20(33(36,37)38)13-21(11-19)34(39,40)41;2*1-16-9-17(32(47)48)3-5-23(16)19-12-28(31(49-2)45-15-19)24-6-4-20(33(36,37)38)14-27(24)25-7-8-26-29(25)46-50-30(26)18-10-21(34(39,40)41)13-22(11-18)35(42,43)44/h2*3-5,8-15,23-24,31H,6-7H2,1-2H3,(H,47,48);2*3-6,9-15,25-26,30H,7-8H2,1-2H3,(H,47,48)/t2*23-,24+,31+;2*25-,26+,30+/m1010/s1.
What are the key properties of 4-[5-[2-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[4-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[5-[2-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[4-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 2834.31 g/mol, XLogP of 40.43, 24 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[4-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[(3R,3aS,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 157248920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).