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

C34H26F6N2O4 — CID 123951284

IUPAC4-[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
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1C1CCC2C1=NOC2c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C34H26F6N2O4/c1-17-13-20(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/h3-7,10-16,24-25,31H,8-9H2,1-2H3,(H,43,44)
InChIKeyWMXFVCOQBGIRLB-UHFFFAOYSA-N
MW640.58 g/mol
LogP9.09
Rot. Bonds6

About 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

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 (PubChem CID 123951284) has the molecular formula C34H26F6N2O4 and a molecular weight of 640.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID123951284
Molecular FormulaC34H26F6N2O4
Molecular Weight640.58 g/mol
Exact Mass640.18
IUPAC Name4-[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
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1C1CCC2C1=NOC2c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C34H26F6N2O4/c1-17-13-20(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/h3-7,10-16,24-25,31H,8-9H2,1-2H3,(H,43,44)
InChIKeyWMXFVCOQBGIRLB-UHFFFAOYSA-N
XLogP9.09
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.58
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

4-[7-Propan-2-yl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
CID 10254584
4-[3-[3-[(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]-5-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 71526466
4-[3-[3-[(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]-5-(trifluoromethyl)pyridin-2-yl]-4-methoxyphenyl]-3,5-dimethylbenzoic acid
CID 89531307
4-[3-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 117850083
4-[8-Methoxy-7-propan-2-yl-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
CID 10321629
4-[7-Methyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
CID 10456536
3-Pyridin-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 127035471
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164612905
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-cyclopropyl-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
CID 164613042
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 164616777
4-[3-[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]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164618157
4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164619706

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1C1CCC2C1=NOC2c1ccnc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is WMXFVCOQBGIRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F6N2O4/c1-17-13-20(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/h3-7,10-16,24-25,31H,8-9H2,1-2H3,(H,43,44).
What are the key properties of 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?
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 has a molecular weight of 640.58 g/mol, XLogP of 9.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123951284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).