N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(trifluoromethyl)benzamide

C21H13ClF3N3O — CID 45484530

IUPACN-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13ClF3N3O/c22-16-9-8-14(11-15(16)19-27-17-6-1-2-7-18(17)28-19)26-20(29)12-4-3-5-13(10-12)21(23,24)25/h1-11H,(H,26,29)(H,27,28)
InChIKeyMKPLCANWDSSFRJ-UHFFFAOYSA-N
MW415.80 g/mol
LogP6.15
Rot. Bonds3

About N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(trifluoromethyl)benzamide

N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(trifluoromethyl)benzamide (PubChem CID 45484530) has the molecular formula C21H13ClF3N3O and a molecular weight of 415.80 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(trifluoromethyl)benzamide
PubChem CID45484530
Molecular FormulaC21H13ClF3N3O
Molecular Weight415.80 g/mol
Exact Mass415.07
IUPAC NameN-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13ClF3N3O/c22-16-9-8-14(11-15(16)19-27-17-6-1-2-7-18(17)28-19)26-20(29)12-4-3-5-13(10-12)21(23,24)25/h1-11H,(H,26,29)(H,27,28)
InChIKeyMKPLCANWDSSFRJ-UHFFFAOYSA-N
XLogP6.15
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.80
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(trifluoromethyl)benzamide (CID 45484530) is N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is MKPLCANWDSSFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N3O/c22-16-9-8-14(11-15(16)19-27-17-6-1-2-7-18(17)28-19)26-20(29)12-4-3-5-13(10-12)21(23,24)25/h1-11H,(H,26,29)(H,27,28).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(trifluoromethyl)benzamide?
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 415.80 g/mol, XLogP of 6.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 45484530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).