N-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide;hydrochloride

C20H20ClF4N3O2 — CID 171667389

IUPACN-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide;hydrochloride
SMILESCOCC(C)N(Cc1ccccc1F)C(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1.Cl
InChIInChI=1S/C20H19F4N3O2.ClH/c1-12(11-29-2)27(10-14-5-3-4-6-15(14)21)18(28)13-7-8-16-17(9-13)26-19(25-16)20(22,23)24;/h3-9,12H,10-11H2,1-2H3,(H,25,26);1H
InChIKeyXIOKYOPMTNMMTE-UHFFFAOYSA-N
MW445.84 g/mol
LogP4.82
Rot. Bonds6

About N-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide;hydrochloride

N-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide;hydrochloride (PubChem CID 171667389) has the molecular formula C20H20ClF4N3O2 and a molecular weight of 445.84 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide;hydrochloride
PubChem CID171667389
Molecular FormulaC20H20ClF4N3O2
Molecular Weight445.84 g/mol
Exact Mass445.12
IUPAC NameN-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide;hydrochloride
SMILESCOCC(C)N(Cc1ccccc1F)C(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1.Cl
InChIInChI=1S/C20H19F4N3O2.ClH/c1-12(11-29-2)27(10-14-5-3-4-6-15(14)21)18(28)13-7-8-16-17(9-13)26-19(25-16)20(22,23)24;/h3-9,12H,10-11H2,1-2H3,(H,25,26);1H
InChIKeyXIOKYOPMTNMMTE-UHFFFAOYSA-N
XLogP4.82
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.84
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-fluorophenyl)methyl-[(2S)-1-methoxypropan-2-yl]carbamoyl]benzoic acid
CID 126435798
1-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethanone
CID 83450578
2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate
CID 21216041
N-methyl-N-(2-pyrazol-1-ylethyl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 74247171
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 46977763
4-amino-N-(1-methoxypropan-2-yl)-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
CID 163383574
2-ethyl-N-[2-(2-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 110765535
1-[ethyl(1-methoxypropan-2-yl)amino]-3-(2-fluorophenyl)propan-2-one
CID 55010600
N-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-[(2R)-1-methoxypropan-2-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 146264140
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 175710035
2-[(2-fluorophenyl)methylamino]-3H-benzimidazole-5-carboxylic acid
CID 82563097
N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 91841146

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide;hydrochloride?
The IUPAC name of N-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide;hydrochloride (CID 171667389) is N-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide;hydrochloride is COCC(C)N(Cc1ccccc1F)C(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1.Cl.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide;hydrochloride?
The InChIKey is XIOKYOPMTNMMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N3O2.ClH/c1-12(11-29-2)27(10-14-5-3-4-6-15(14)21)18(28)13-7-8-16-17(9-13)26-19(25-16)20(22,23)24;/h3-9,12H,10-11H2,1-2H3,(H,25,26);1H.
What are the key properties of N-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide;hydrochloride?
N-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide;hydrochloride has a molecular weight of 445.84 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 171667389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).