N-[4-[chloro(difluoro)methoxy]phenyl]-7-[(4-methoxyphenyl)methylamino]-1-propan-2-ylbenzimidazole-5-carboxamide

C26H25ClF2N4O3 — CID 146458670

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-7-[(4-methoxyphenyl)methylamino]-1-propan-2-ylbenzimidazole-5-carboxamide
SMILESCOc1ccc(CNc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc3ncn(C(C)C)c23)cc1
InChIInChI=1S/C26H25ClF2N4O3/c1-16(2)33-15-31-23-13-18(25(34)32-19-6-10-21(11-7-19)36-26(27,28)29)12-22(24(23)33)30-14-17-4-8-20(35-3)9-5-17/h4-13,15-16,30H,14H2,1-3H3,(H,32,34)
InChIKeyNYMOERNQPUCMBF-UHFFFAOYSA-N
MW514.96 g/mol
LogP6.66
Rot. Bonds9

About N-[4-[chloro(difluoro)methoxy]phenyl]-7-[(4-methoxyphenyl)methylamino]-1-propan-2-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-7-[(4-methoxyphenyl)methylamino]-1-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 146458670) has the molecular formula C26H25ClF2N4O3 and a molecular weight of 514.96 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-7-[(4-methoxyphenyl)methylamino]-1-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-7-[(4-methoxyphenyl)methylamino]-1-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID146458670
Molecular FormulaC26H25ClF2N4O3
Molecular Weight514.96 g/mol
Exact Mass514.16
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-7-[(4-methoxyphenyl)methylamino]-1-propan-2-ylbenzimidazole-5-carboxamide
SMILESCOc1ccc(CNc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc3ncn(C(C)C)c23)cc1
InChIInChI=1S/C26H25ClF2N4O3/c1-16(2)33-15-31-23-13-18(25(34)32-19-6-10-21(11-7-19)36-26(27,28)29)12-22(24(23)33)30-14-17-4-8-20(35-3)9-5-17/h4-13,15-16,30H,14H2,1-3H3,(H,32,34)
InChIKeyNYMOERNQPUCMBF-UHFFFAOYSA-N
XLogP6.66
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.96
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[chloro(difluoro)methoxy]phenyl]-7-(2-methoxypyrimidin-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide
CID 146507824
N-[4-[chloro(difluoro)methoxy]phenyl]-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide
CID 146458698
7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-fluoro-1-propan-2-ylbenzimidazole-5-carboxamide
CID 146458608
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-methoxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146507803
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-3-fluorobutan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
CID 161448598
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(1S)-1-cyclopropylethyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146508269
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-pent-4-yn-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 161448596
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146509062
7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide
CID 146458715
2-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-6-methoxypyridine-4-carboxamide
CID 166563677
N-[4-[chloro(difluoro)methoxy]phenyl]-5-[6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyridine-3-carboxamide;ethane
CID 145388830
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methoxyanilino)pyridine-3-carboxamide
CID 163210769

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-7-[(4-methoxyphenyl)methylamino]-1-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-7-[(4-methoxyphenyl)methylamino]-1-propan-2-ylbenzimidazole-5-carboxamide (CID 146458670) is N-[4-[chloro(difluoro)methoxy]phenyl]-7-[(4-methoxyphenyl)methylamino]-1-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-7-[(4-methoxyphenyl)methylamino]-1-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-7-[(4-methoxyphenyl)methylamino]-1-propan-2-ylbenzimidazole-5-carboxamide is COc1ccc(CNc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc3ncn(C(C)C)c23)cc1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-7-[(4-methoxyphenyl)methylamino]-1-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is NYMOERNQPUCMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N4O3/c1-16(2)33-15-31-23-13-18(25(34)32-19-6-10-21(11-7-19)36-26(27,28)29)12-22(24(23)33)30-14-17-4-8-20(35-3)9-5-17/h4-13,15-16,30H,14H2,1-3H3,(H,32,34).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-7-[(4-methoxyphenyl)methylamino]-1-propan-2-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-7-[(4-methoxyphenyl)methylamino]-1-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 514.96 g/mol, XLogP of 6.66, 9 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]-7-[(4-methoxyphenyl)methylamino]-1-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146458670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).