N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(2H-triazol-4-yl)benzimidazole-5-carboxamide

C20H17ClF2N6O2 — CID 146458612

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(2H-triazol-4-yl)benzimidazole-5-carboxamide
SMILESCC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cn[nH]n3)c21
InChIInChI=1S/C20H17ClF2N6O2/c1-11(2)29-10-24-16-8-12(7-15(18(16)29)17-9-25-28-27-17)19(30)26-13-3-5-14(6-4-13)31-20(21,22)23/h3-11H,1-2H3,(H,26,30)(H,25,27,28)
InChIKeyCHYYKDXOOPAFES-UHFFFAOYSA-N
MW446.85 g/mol
LogP4.82
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(2H-triazol-4-yl)benzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(2H-triazol-4-yl)benzimidazole-5-carboxamide (PubChem CID 146458612) has the molecular formula C20H17ClF2N6O2 and a molecular weight of 446.85 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(2H-triazol-4-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(2H-triazol-4-yl)benzimidazole-5-carboxamide
PubChem CID146458612
Molecular FormulaC20H17ClF2N6O2
Molecular Weight446.85 g/mol
Exact Mass446.11
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(2H-triazol-4-yl)benzimidazole-5-carboxamide
SMILESCC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cn[nH]n3)c21
InChIInChI=1S/C20H17ClF2N6O2/c1-11(2)29-10-24-16-8-12(7-15(18(16)29)17-9-25-28-27-17)19(30)26-13-3-5-14(6-4-13)31-20(21,22)23/h3-11H,1-2H3,(H,26,30)(H,25,27,28)
InChIKeyCHYYKDXOOPAFES-UHFFFAOYSA-N
XLogP4.82
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.85
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(2H-triazol-4-yl)benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(2H-triazol-4-yl)benzimidazole-5-carboxamide (CID 146458612) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(2H-triazol-4-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(2H-triazol-4-yl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(2H-triazol-4-yl)benzimidazole-5-carboxamide is CC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cn[nH]n3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(2H-triazol-4-yl)benzimidazole-5-carboxamide?
The InChIKey is CHYYKDXOOPAFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N6O2/c1-11(2)29-10-24-16-8-12(7-15(18(16)29)17-9-25-28-27-17)19(30)26-13-3-5-14(6-4-13)31-20(21,22)23/h3-11H,1-2H3,(H,26,30)(H,25,27,28).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(2H-triazol-4-yl)benzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(2H-triazol-4-yl)benzimidazole-5-carboxamide has a molecular weight of 446.85 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(2H-triazol-4-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 146458612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).