2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetonitrile

C27H23ClF3N3O2 — CID 66697345

About 2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetonitrile

2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetonitrile (PubChem CID 66697345) has the molecular formula C27H23ClF3N3O2 and a molecular weight of 513.95 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetonitrile
• PubChem CID: 66697345
• Molecular Formula: C27H23ClF3N3O2
• Molecular Weight: 513.95 g/mol
• Exact Mass: 513.14
• IUPAC Name: 2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetonitrile
• SMILES: CC(c1ccc(-c2ccc(CC#N)cc2)cc1Cl)C(O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
• InChI: InChI=1S/C27H23ClF3N3O2/c1-16(21-10-8-19(14-22(21)28)18-6-4-17(5-7-18)12-13-32)26(36,27(29,30)31)20-9-11-23-24(15-20)34(3)25(35)33(23)2/h4-11,14-16,36H,12H2,1-3H3
• InChIKey: QDEUYFLRLVEGSX-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 70.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.95
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetonitrile?

The IUPAC name of 2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetonitrile (CID 66697345) is 2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetonitrile.

What is the SMILES notation for 2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetonitrile?

The canonical SMILES for 2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetonitrile is CC(c1ccc(-c2ccc(CC#N)cc2)cc1Cl)C(O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F.

What is the InChIKey of 2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetonitrile?

The InChIKey is QDEUYFLRLVEGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N3O2/c1-16(21-10-8-19(14-22(21)28)18-6-4-17(5-7-18)12-13-32)26(36,27(29,30)31)20-9-11-23-24(15-20)34(3)25(35)33(23)2/h4-11,14-16,36H,12H2,1-3H3.

What are the key properties of 2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetonitrile?

2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetonitrile has a molecular weight of 513.95 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetonitrile is sourced from PubChem (CID 66697345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).