4-[5-[2-[(1R,5S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

C36H28F9N3O4 — CID 137382932

IUPAC4-[5-[2-[(1R,5S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CCC2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N(C)C(=O)N21
InChIInChI=1S/C36H28F9N3O4/c1-17-10-18(32(49)50)4-6-24(17)20-13-27(31(52-3)46-16-20)25-7-5-21(34(37,38)39)15-26(25)28-8-9-29-30(47(2)33(51)48(28)29)19-11-22(35(40,41)42)14-23(12-19)36(43,44)45/h4-7,10-16,28-30H,8-9H2,1-3H3,(H,49,50)/t28-,29?,30+/m0/s1
InChIKeyWOQPQGXRTGWZQF-YFISABEZSA-N
MW737.62 g/mol
LogP9.80
Rot. Bonds6

About 4-[5-[2-[(1R,5S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

4-[5-[2-[(1R,5S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (PubChem CID 137382932) has the molecular formula C36H28F9N3O4 and a molecular weight of 737.62 g/mol. Its IUPAC name is 4-[5-[2-[(1R,5S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[2-[(1R,5S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
PubChem CID137382932
Molecular FormulaC36H28F9N3O4
Molecular Weight737.62 g/mol
Exact Mass737.19
IUPAC Name4-[5-[2-[(1R,5S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CCC2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N(C)C(=O)N21
InChIInChI=1S/C36H28F9N3O4/c1-17-10-18(32(49)50)4-6-24(17)20-13-27(31(52-3)46-16-20)25-7-5-21(34(37,38)39)15-26(25)28-8-9-29-30(47(2)33(51)48(28)29)19-11-22(35(40,41)42)14-23(12-19)36(43,44)45/h4-7,10-16,28-30H,8-9H2,1-3H3,(H,49,50)/t28-,29?,30+/m0/s1
InChIKeyWOQPQGXRTGWZQF-YFISABEZSA-N
XLogP9.80
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.62
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-[2-[(1R,5S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid with MolForge

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Related Compounds

4-[5-[2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 123369438
4-[5-[2-[(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]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 71526553
4-[5-[2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 123824466
4-[5-[2-[(5S,9R)-9-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxo-8-oxa-6-azatricyclo[4.3.0.01,3]nonan-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 162545789
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 71526722
4-[3-[2-[(3R,3aS,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dihydroxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2,5]thiadiazol-6-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 137369945
(1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one
CID 121443152
4-[5-[2-[[(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 130180355
(1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one
CID 157160653
4-[5-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 123403380
4-[5-[6-(3-fluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 118028868
3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole;4-[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-3-methylbenzoic acid
CID 144869756

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(1R,5S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[2-[(1R,5S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (CID 137382932) is 4-[5-[2-[(1R,5S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[2-[(1R,5S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[2-[(1R,5S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CCC2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N(C)C(=O)N21.
What is the InChIKey of 4-[5-[2-[(1R,5S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The InChIKey is WOQPQGXRTGWZQF-YFISABEZSA-N. The full InChI is InChI=1S/C36H28F9N3O4/c1-17-10-18(32(49)50)4-6-24(17)20-13-27(31(52-3)46-16-20)25-7-5-21(34(37,38)39)15-26(25)28-8-9-29-30(47(2)33(51)48(28)29)19-11-22(35(40,41)42)14-23(12-19)36(43,44)45/h4-7,10-16,28-30H,8-9H2,1-3H3,(H,49,50)/t28-,29?,30+/m0/s1.
What are the key properties of 4-[5-[2-[(1R,5S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
4-[5-[2-[(1R,5S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid has a molecular weight of 737.62 g/mol, XLogP of 9.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(1R,5S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 137382932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).