4-[(3aR,7aR)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N,2-dimethylbenzamide

C24H23F3N4O2 — CID 71599289

IUPAC4-[(3aR,7aR)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(N2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H]3CCCC[C@H]32)cc1C
InChIInChI=1S/C24H23F3N4O2/c1-14-11-16(9-10-18(14)22(32)29-2)30-20-5-3-4-6-21(20)31(23(30)33)17-8-7-15(13-28)19(12-17)24(25,26)27/h7-12,20-21H,3-6H2,1-2H3,(H,29,32)/t20-,21-/m1/s1
InChIKeyBHKGLEXVVSANFL-NHCUHLMSSA-N
MW456.47 g/mol
LogP5.00
Rot. Bonds3

About 4-[(3aR,7aR)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N,2-dimethylbenzamide

4-[(3aR,7aR)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N,2-dimethylbenzamide (PubChem CID 71599289) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 4-[(3aR,7aR)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name4-[(3aR,7aR)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N,2-dimethylbenzamide
PubChem CID71599289
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name4-[(3aR,7aR)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(N2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H]3CCCC[C@H]32)cc1C
InChIInChI=1S/C24H23F3N4O2/c1-14-11-16(9-10-18(14)22(32)29-2)30-20-5-3-4-6-21(20)31(23(30)33)17-8-7-15(13-28)19(12-17)24(25,26)27/h7-12,20-21H,3-6H2,1-2H3,(H,29,32)/t20-,21-/m1/s1
InChIKeyBHKGLEXVVSANFL-NHCUHLMSSA-N
XLogP5.00
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aR)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N,2-dimethylbenzamide?
The IUPAC name of 4-[(3aR,7aR)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N,2-dimethylbenzamide (CID 71599289) is 4-[(3aR,7aR)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N,2-dimethylbenzamide.
What is the SMILES notation for 4-[(3aR,7aR)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N,2-dimethylbenzamide?
The canonical SMILES for 4-[(3aR,7aR)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N,2-dimethylbenzamide is CNC(=O)c1ccc(N2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H]3CCCC[C@H]32)cc1C.
What is the InChIKey of 4-[(3aR,7aR)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N,2-dimethylbenzamide?
The InChIKey is BHKGLEXVVSANFL-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-14-11-16(9-10-18(14)22(32)29-2)30-20-5-3-4-6-21(20)31(23(30)33)17-8-7-15(13-28)19(12-17)24(25,26)27/h7-12,20-21H,3-6H2,1-2H3,(H,29,32)/t20-,21-/m1/s1.
What are the key properties of 4-[(3aR,7aR)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N,2-dimethylbenzamide?
4-[(3aR,7aR)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N,2-dimethylbenzamide has a molecular weight of 456.47 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aR)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N,2-dimethylbenzamide is sourced from PubChem (CID 71599289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).