2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-fluoroethyl)-3-methylbenzimidazole-5-carboxamide

C24H20F3N3O2 — CID 126726499

IUPAC2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-fluoroethyl)-3-methylbenzimidazole-5-carboxamide
SMILESCn1c(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)nc2ccc(C(=O)NCCF)cc21
InChIInChI=1S/C24H20F3N3O2/c1-30-21-14-15(22(31)28-13-12-25)2-11-20(21)29-23(30)24(32,16-3-7-18(26)8-4-16)17-5-9-19(27)10-6-17/h2-11,14,32H,12-13H2,1H3,(H,28,31)
InChIKeyQWFCTQYEWFMKLG-UHFFFAOYSA-N
MW439.44 g/mol
LogP3.84
Rot. Bonds6

About 2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-fluoroethyl)-3-methylbenzimidazole-5-carboxamide

2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-fluoroethyl)-3-methylbenzimidazole-5-carboxamide (PubChem CID 126726499) has the molecular formula C24H20F3N3O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-fluoroethyl)-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-fluoroethyl)-3-methylbenzimidazole-5-carboxamide
PubChem CID126726499
Molecular FormulaC24H20F3N3O2
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-fluoroethyl)-3-methylbenzimidazole-5-carboxamide
SMILESCn1c(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)nc2ccc(C(=O)NCCF)cc21
InChIInChI=1S/C24H20F3N3O2/c1-30-21-14-15(22(31)28-13-12-25)2-11-20(21)29-23(30)24(32,16-3-7-18(26)8-4-16)17-5-9-19(27)10-6-17/h2-11,14,32H,12-13H2,1H3,(H,28,31)
InChIKeyQWFCTQYEWFMKLG-UHFFFAOYSA-N
XLogP3.84
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 53.84
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
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
2-[4-[[4-Methyl-6-(propanoylamino)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 73347892
2-[4-[[6-(Butanoylamino)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 73353934
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

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-fluoroethyl)-3-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-fluoroethyl)-3-methylbenzimidazole-5-carboxamide (CID 126726499) is 2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-fluoroethyl)-3-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-fluoroethyl)-3-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-fluoroethyl)-3-methylbenzimidazole-5-carboxamide is Cn1c(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)nc2ccc(C(=O)NCCF)cc21.
What is the InChIKey of 2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-fluoroethyl)-3-methylbenzimidazole-5-carboxamide?
The InChIKey is QWFCTQYEWFMKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2/c1-30-21-14-15(22(31)28-13-12-25)2-11-20(21)29-23(30)24(32,16-3-7-18(26)8-4-16)17-5-9-19(27)10-6-17/h2-11,14,32H,12-13H2,1H3,(H,28,31).
What are the key properties of 2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-fluoroethyl)-3-methylbenzimidazole-5-carboxamide?
2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-fluoroethyl)-3-methylbenzimidazole-5-carboxamide has a molecular weight of 439.44 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-fluoroethyl)-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 126726499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).