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

C132H96F34N8O16 — CID 162036721

IUPAC4-[5-[2-[(3S,3aS,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[3-[2-[(3S,3aR,6S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1cc(F)c(C(C)C)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-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@@H]2C1=NO[C@@H]2c1ccnc(C(F)(F)F)c1.COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1OC[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]1OC[C@H]2C1=NO[C@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/2C34H23F9N2O5.C34H26F6N2O4.C30H24F10N2O2/c2*1-15-7-16(31(46)47)3-5-22(15)18-10-25(30(48-2)44-13-18)23-6-4-19(32(35,36)37)12-24(23)29-27-26(14-49-29)28(50-45-27)17-8-20(33(38,39)40)11-21(9-17)34(41,42)43;1-17-13-20(32(43)44)3-6-22(17)18-4-10-28(45-2)27(14-18)23-7-5-21(33(35,36)37)16-26(23)24-8-9-25-30(24)42-46-31(25)19-11-12-41-29(15-19)34(38,39)40;1-13(2)19-9-21(24(43-3)11-23(19)31)22-12-41-25(30(38,39)40)10-20(22)17-4-5-18-26(17)42-44-27(18)14-6-15(28(32,33)34)8-16(7-14)29(35,36)37/h2*3-13,26,28-29H,14H2,1-2H3,(H,46,47);3-7,10-16,24-25,31H,8-9H2,1-2H3,(H,43,44);6-13,17-18,27H,4-5H2,1-3H3/t2*26-,28-,29+;24-,25+,31+;17-,18+,27+/m1000/s1
InChIKeyYWSZQNMVLZYFJF-TXOYEEADSA-N
MW2696.19 g/mol
LogP37.39
Rot. Bonds23

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

4-[5-[2-[(3S,3aS,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[3-[2-[(3S,3aR,6S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 162036721) has the molecular formula C132H96F34N8O16 and a molecular weight of 2696.19 g/mol. Its IUPAC name is 4-[5-[2-[(3S,3aS,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[3-[2-[(3S,3aR,6S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[2-[(3S,3aS,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[3-[2-[(3S,3aR,6S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID162036721
Molecular FormulaC132H96F34N8O16
Molecular Weight2696.19 g/mol
Exact Mass2694.64
IUPAC Name4-[5-[2-[(3S,3aS,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[3-[2-[(3S,3aR,6S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1cc(F)c(C(C)C)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-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@@H]2C1=NO[C@@H]2c1ccnc(C(F)(F)F)c1.COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1OC[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]1OC[C@H]2C1=NO[C@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/2C34H23F9N2O5.C34H26F6N2O4.C30H24F10N2O2/c2*1-15-7-16(31(46)47)3-5-22(15)18-10-25(30(48-2)44-13-18)23-6-4-19(32(35,36)37)12-24(23)29-27-26(14-49-29)28(50-45-27)17-8-20(33(38,39)40)11-21(9-17)34(41,42)43;1-17-13-20(32(43)44)3-6-22(17)18-4-10-28(45-2)27(14-18)23-7-5-21(33(35,36)37)16-26(23)24-8-9-25-30(24)42-46-31(25)19-11-12-41-29(15-19)34(38,39)40;1-13(2)19-9-21(24(43-3)11-23(19)31)22-12-41-25(30(38,39)40)10-20(22)17-4-5-18-26(17)42-44-27(18)14-6-15(28(32,33)34)8-16(7-14)29(35,36)37/h2*3-13,26,28-29H,14H2,1-2H3,(H,46,47);3-7,10-16,24-25,31H,8-9H2,1-2H3,(H,43,44);6-13,17-18,27H,4-5H2,1-3H3/t2*26-,28-,29+;24-,25+,31+;17-,18+,27+/m1000/s1
InChIKeyYWSZQNMVLZYFJF-TXOYEEADSA-N
XLogP37.39
TPSA305.20 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms190
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002696.19
LogP ≤ 537.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

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

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Related Compounds

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-[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
3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[4-methoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3-methylbenzoic acid
CID 144869764
(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
1-[4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone;1-[4-[5-[2-[[(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3,5-dimethylphenyl]ethanone;1-[4-[5-[2-[[(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone;methane
CID 157248733
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
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
CID 157392051
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
1-[4-[3-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone;1-[4-[5-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone;1-[4-[6-methoxy-5-[2-[[(5S)-5-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]-3-methylphenyl]ethanone
CID 158952680

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(3S,3aS,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[3-[2-[(3S,3aR,6S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[2-[(3S,3aS,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[3-[2-[(3S,3aR,6S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 162036721) is 4-[5-[2-[(3S,3aS,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[3-[2-[(3S,3aR,6S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[2-[(3S,3aS,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[3-[2-[(3S,3aR,6S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[2-[(3S,3aS,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[3-[2-[(3S,3aR,6S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1cc(F)c(C(C)C)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-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@@H]2C1=NO[C@@H]2c1ccnc(C(F)(F)F)c1.COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1OC[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]1OC[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,3aS,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[3-[2-[(3S,3aR,6S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is YWSZQNMVLZYFJF-TXOYEEADSA-N. The full InChI is InChI=1S/2C34H23F9N2O5.C34H26F6N2O4.C30H24F10N2O2/c2*1-15-7-16(31(46)47)3-5-22(15)18-10-25(30(48-2)44-13-18)23-6-4-19(32(35,36)37)12-24(23)29-27-26(14-49-29)28(50-45-27)17-8-20(33(38,39)40)11-21(9-17)34(41,42)43;1-17-13-20(32(43)44)3-6-22(17)18-4-10-28(45-2)27(14-18)23-7-5-21(33(35,36)37)16-26(23)24-8-9-25-30(24)42-46-31(25)19-11-12-41-29(15-19)34(38,39)40;1-13(2)19-9-21(24(43-3)11-23(19)31)22-12-41-25(30(38,39)40)10-20(22)17-4-5-18-26(17)42-44-27(18)14-6-15(28(32,33)34)8-16(7-14)29(35,36)37/h2*3-13,26,28-29H,14H2,1-2H3,(H,46,47);3-7,10-16,24-25,31H,8-9H2,1-2H3,(H,43,44);6-13,17-18,27H,4-5H2,1-3H3/t2*26-,28-,29+;24-,25+,31+;17-,18+,27+/m1000/s1.
What are the key properties of 4-[5-[2-[(3S,3aS,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[3-[2-[(3S,3aR,6S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[5-[2-[(3S,3aS,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[3-[2-[(3S,3aR,6S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 2696.19 g/mol, XLogP of 37.39, 23 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(3S,3aS,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole;4-[3-[2-[(3S,3aR,6S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 162036721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).