4-[4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid

C27H22F3N5O3 — CID 165416087

IUPAC4-[4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESCn1c(=O)n(C)c2cc(NCc3cn(-c4ccc(C(F)(F)F)cc4)nc3-c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C27H22F3N5O3/c1-33-22-12-9-20(13-23(22)34(2)26(33)38)31-14-18-15-35(21-10-7-19(8-11-21)27(28,29)30)32-24(18)16-3-5-17(6-4-16)25(36)37/h3-13,15,31H,14H2,1-2H3,(H,36,37)
InChIKeyVGQZSEZGLINHJQ-UHFFFAOYSA-N
MW521.50 g/mol
LogP5.06
Rot. Bonds6

About 4-[4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid

4-[4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (PubChem CID 165416087) has the molecular formula C27H22F3N5O3 and a molecular weight of 521.50 g/mol. Its IUPAC name is 4-[4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
PubChem CID165416087
Molecular FormulaC27H22F3N5O3
Molecular Weight521.50 g/mol
Exact Mass521.17
IUPAC Name4-[4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESCn1c(=O)n(C)c2cc(NCc3cn(-c4ccc(C(F)(F)F)cc4)nc3-c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C27H22F3N5O3/c1-33-22-12-9-20(13-23(22)34(2)26(33)38)31-14-18-15-35(21-10-7-19(8-11-21)27(28,29)30)32-24(18)16-3-5-17(6-4-16)25(36)37/h3-13,15,31H,14H2,1-2H3,(H,36,37)
InChIKeyVGQZSEZGLINHJQ-UHFFFAOYSA-N
XLogP5.06
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.50
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (CID 165416087) is 4-[4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is Cn1c(=O)n(C)c2cc(NCc3cn(-c4ccc(C(F)(F)F)cc4)nc3-c3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The InChIKey is VGQZSEZGLINHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O3/c1-33-22-12-9-20(13-23(22)34(2)26(33)38)31-14-18-15-35(21-10-7-19(8-11-21)27(28,29)30)32-24(18)16-3-5-17(6-4-16)25(36)37/h3-13,15,31H,14H2,1-2H3,(H,36,37).
What are the key properties of 4-[4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
4-[4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid has a molecular weight of 521.50 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 165416087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).