2-[bis(2-fluorophenyl)-hydroxymethyl]-N,3-dimethylbenzimidazole-5-carboxamide

C23H19F2N3O2 — CID 118519327

IUPAC2-[bis(2-fluorophenyl)-hydroxymethyl]-N,3-dimethylbenzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2nc(C(O)(c3ccccc3F)c3ccccc3F)n(C)c2c1
InChIInChI=1S/C23H19F2N3O2/c1-26-21(29)14-11-12-19-20(13-14)28(2)22(27-19)23(30,15-7-3-5-9-17(15)24)16-8-4-6-10-18(16)25/h3-13,30H,1-2H3,(H,26,29)
InChIKeyAGXRQCFQADTNDS-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.50
Rot. Bonds4

About 2-[bis(2-fluorophenyl)-hydroxymethyl]-N,3-dimethylbenzimidazole-5-carboxamide

2-[bis(2-fluorophenyl)-hydroxymethyl]-N,3-dimethylbenzimidazole-5-carboxamide (PubChem CID 118519327) has the molecular formula C23H19F2N3O2 and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-[bis(2-fluorophenyl)-hydroxymethyl]-N,3-dimethylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[bis(2-fluorophenyl)-hydroxymethyl]-N,3-dimethylbenzimidazole-5-carboxamide
PubChem CID118519327
Molecular FormulaC23H19F2N3O2
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name2-[bis(2-fluorophenyl)-hydroxymethyl]-N,3-dimethylbenzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2nc(C(O)(c3ccccc3F)c3ccccc3F)n(C)c2c1
InChIInChI=1S/C23H19F2N3O2/c1-26-21(29)14-11-12-19-20(13-14)28(2)22(27-19)23(30,15-7-3-5-9-17(15)24)16-8-4-6-10-18(16)25/h3-13,30H,1-2H3,(H,26,29)
InChIKeyAGXRQCFQADTNDS-UHFFFAOYSA-N
XLogP3.50
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Tsr-011
CID 57345941
2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
N-[6-(hydroxymethyl)-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 10114595
4-fluoro-N-[6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
CID 56650694
TSR-011-isomer
CID 57329726
3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
CID 60195911
tert-butyl 2-(4-(5-(methylcarbamoyl)-1H-benzo[d]imidazol-1-yl)phenyl)acetate
CID 138377545
2-(3,5-dimethyl-4-oxidanyl-phenyl)-1-[(1-ethanoylpiperidin-4-yl)methyl]-~{N}-methyl-benzimidazole-5-carboxamide
CID 145946097
2-[(4-Propan-2-Ylphenyl)amino]-1-[(1~{s},5~{s})-3,3,5-Trimethylcyclohexyl]benzimidazole-5-Carboxylic Acid
CID 118311107
3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-2,4-difluoroanilino)propanoic acid
CID 137643149
4-[(1-Benzyl-1H-benzoimidazol-2-ylmethyl)-amino]-benzoic acid
CID 1097871
1-ethyl-N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 3665533

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-N,3-dimethylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-N,3-dimethylbenzimidazole-5-carboxamide (CID 118519327) is 2-[bis(2-fluorophenyl)-hydroxymethyl]-N,3-dimethylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[bis(2-fluorophenyl)-hydroxymethyl]-N,3-dimethylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[bis(2-fluorophenyl)-hydroxymethyl]-N,3-dimethylbenzimidazole-5-carboxamide is CNC(=O)c1ccc2nc(C(O)(c3ccccc3F)c3ccccc3F)n(C)c2c1.
What is the InChIKey of 2-[bis(2-fluorophenyl)-hydroxymethyl]-N,3-dimethylbenzimidazole-5-carboxamide?
The InChIKey is AGXRQCFQADTNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O2/c1-26-21(29)14-11-12-19-20(13-14)28(2)22(27-19)23(30,15-7-3-5-9-17(15)24)16-8-4-6-10-18(16)25/h3-13,30H,1-2H3,(H,26,29).
What are the key properties of 2-[bis(2-fluorophenyl)-hydroxymethyl]-N,3-dimethylbenzimidazole-5-carboxamide?
2-[bis(2-fluorophenyl)-hydroxymethyl]-N,3-dimethylbenzimidazole-5-carboxamide has a molecular weight of 407.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-fluorophenyl)-hydroxymethyl]-N,3-dimethylbenzimidazole-5-carboxamide is sourced from PubChem (CID 118519327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).