N-[2-(dimethylcarbamoyl)phenyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide

C21H21F3N4O2 — CID 86955511

IUPACN-[2-(dimethylcarbamoyl)phenyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCC(C)n1c(C(F)(F)F)nc2cc(C(=O)Nc3ccccc3C(=O)N(C)C)ccc21
InChIInChI=1S/C21H21F3N4O2/c1-12(2)28-17-10-9-13(11-16(17)26-20(28)21(22,23)24)18(29)25-15-8-6-5-7-14(15)19(30)27(3)4/h5-12H,1-4H3,(H,25,29)
InChIKeyIAATWWLOAMKSBI-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.59
Rot. Bonds4

About N-[2-(dimethylcarbamoyl)phenyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide

N-[2-(dimethylcarbamoyl)phenyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 86955511) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[2-(dimethylcarbamoyl)phenyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylcarbamoyl)phenyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID86955511
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC NameN-[2-(dimethylcarbamoyl)phenyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCC(C)n1c(C(F)(F)F)nc2cc(C(=O)Nc3ccccc3C(=O)N(C)C)ccc21
InChIInChI=1S/C21H21F3N4O2/c1-12(2)28-17-10-9-13(11-16(17)26-20(28)21(22,23)24)18(29)25-15-8-6-5-7-14(15)19(30)27(3)4/h5-12H,1-4H3,(H,25,29)
InChIKeyIAATWWLOAMKSBI-UHFFFAOYSA-N
XLogP4.59
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylcarbamoyl)phenyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[2-(dimethylcarbamoyl)phenyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 86955511) is N-[2-(dimethylcarbamoyl)phenyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(dimethylcarbamoyl)phenyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(dimethylcarbamoyl)phenyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide is CC(C)n1c(C(F)(F)F)nc2cc(C(=O)Nc3ccccc3C(=O)N(C)C)ccc21.
What is the InChIKey of N-[2-(dimethylcarbamoyl)phenyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is IAATWWLOAMKSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-12(2)28-17-10-9-13(11-16(17)26-20(28)21(22,23)24)18(29)25-15-8-6-5-7-14(15)19(30)27(3)4/h5-12H,1-4H3,(H,25,29).
What are the key properties of N-[2-(dimethylcarbamoyl)phenyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide?
N-[2-(dimethylcarbamoyl)phenyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylcarbamoyl)phenyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 86955511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).