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

C35H26F9N3O4 — CID 123369438

IUPAC4-[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
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1C1CCC2C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)N12
InChIInChI=1S/C35H26F9N3O4/c1-16-9-17(31(48)49)3-5-23(16)19-12-26(30(51-2)45-15-19)24-6-4-20(33(36,37)38)14-25(24)27-7-8-28-29(46-32(50)47(27)28)18-10-21(34(39,40)41)13-22(11-18)35(42,43)44/h3-6,9-15,27-29H,7-8H2,1-2H3,(H,46,50)(H,48,49)
InChIKeyICBLKSZMVCCKFR-UHFFFAOYSA-N
MW723.59 g/mol
LogP9.46
Rot. Bonds6

About 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

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 (PubChem CID 123369438) has the molecular formula C35H26F9N3O4 and a molecular weight of 723.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID123369438
Molecular FormulaC35H26F9N3O4
Molecular Weight723.59 g/mol
Exact Mass723.18
IUPAC Name4-[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
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1C1CCC2C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)N12
InChIInChI=1S/C35H26F9N3O4/c1-16-9-17(31(48)49)3-5-23(16)19-12-26(30(51-2)45-15-19)24-6-4-20(33(36,37)38)14-25(24)27-7-8-28-29(46-32(50)47(27)28)18-10-21(34(39,40)41)13-22(11-18)35(42,43)44/h3-6,9-15,27-29H,7-8H2,1-2H3,(H,46,50)(H,48,49)
InChIKeyICBLKSZMVCCKFR-UHFFFAOYSA-N
XLogP9.46
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.59
LogP ≤ 59.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
(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-[(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
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)-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-[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-[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
4-[5-[6-(3,3-difluoroazetidin-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 118028866

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1C1CCC2C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)N12.
What is the InChIKey of 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?
The InChIKey is ICBLKSZMVCCKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F9N3O4/c1-16-9-17(31(48)49)3-5-23(16)19-12-26(30(51-2)45-15-19)24-6-4-20(33(36,37)38)14-25(24)27-7-8-28-29(46-32(50)47(27)28)18-10-21(34(39,40)41)13-22(11-18)35(42,43)44/h3-6,9-15,27-29H,7-8H2,1-2H3,(H,46,50)(H,48,49).
What are the key properties of 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?
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 has a molecular weight of 723.59 g/mol, XLogP of 9.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123369438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).