N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dimethyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

C21H16ClF2N5O2 — CID 146458694

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dimethyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCc1nc2c(-c3cncnc3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2n1C
InChIInChI=1S/C21H16ClF2N5O2/c1-12-27-19-17(14-9-25-11-26-10-14)7-13(8-18(19)29(12)2)20(30)28-15-3-5-16(6-4-15)31-21(22,23)24/h3-11H,1-2H3,(H,28,30)
InChIKeyVGPQMJXNYLLSOT-UHFFFAOYSA-N
MW443.84 g/mol
LogP4.76
Rot. Bonds5

About N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dimethyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dimethyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146458694) has the molecular formula C21H16ClF2N5O2 and a molecular weight of 443.84 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dimethyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dimethyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID146458694
Molecular FormulaC21H16ClF2N5O2
Molecular Weight443.84 g/mol
Exact Mass443.10
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dimethyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCc1nc2c(-c3cncnc3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2n1C
InChIInChI=1S/C21H16ClF2N5O2/c1-12-27-19-17(14-9-25-11-26-10-14)7-13(8-18(19)29(12)2)20(30)28-15-3-5-16(6-4-15)31-21(22,23)24/h3-11H,1-2H3,(H,28,30)
InChIKeyVGPQMJXNYLLSOT-UHFFFAOYSA-N
XLogP4.76
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-Methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone
CID 3474778
Embibatinib
CID 146458745
8-(1H-benzimidazole-4-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 72376211
N-[4-(trifluoromethoxy)phenyl]-3H-benzimidazole-5-carboxamide
CID 2226166
N-Cycloheptyl-1-(4-methoxyphenyl)-1H-1,3-benzodiazole-5-carboxamide
CID 4287729
N-(3-(1-(6-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methylphenyl)-3-(1-methylpiperidin-4-yloxy)-5-(trifluoromethyl)benzamide
CID 15948949
2-(4-ethoxybenzyl)-N,N-diethyl-1-(pyridin-2-ylmethyl)-1H-benzo[d]imidazole-5-carboxamide
CID 22181322
2-(4-Ethoxybenzyl)-N,N-diethyl-1-(4-pyridinylmethyl)-1H-benzimidazole-5-carboxamide
CID 22181344
N,N-diisopentyl-2-(4-methoxyphenylamino)-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432930
N,N-diisopentyl-2-(4-phenoxyphenylamino)-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432949
2-[(4-methoxyphenyl)methyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 44432965
N-(2-hydroxyethyl)-3-[8-(4-methoxyanilino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 46240955

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dimethyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dimethyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146458694) is N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dimethyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dimethyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dimethyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is Cc1nc2c(-c3cncnc3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2n1C.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dimethyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is VGPQMJXNYLLSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N5O2/c1-12-27-19-17(14-9-25-11-26-10-14)7-13(8-18(19)29(12)2)20(30)28-15-3-5-16(6-4-15)31-21(22,23)24/h3-11H,1-2H3,(H,28,30).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dimethyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dimethyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 443.84 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dimethyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146458694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).