2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethyl-1,2,4-triazol-3-yl)-3-methylbenzimidazole-5-carboxamide

C26H22F2N6O2 — CID 118515966

IUPAC2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethyl-1,2,4-triazol-3-yl)-3-methylbenzimidazole-5-carboxamide
SMILESCCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(C)c3c2)n1
InChIInChI=1S/C26H22F2N6O2/c1-3-34-15-29-25(32-34)31-23(35)16-12-13-21-22(14-16)33(2)24(30-21)26(36,17-8-4-6-10-19(17)27)18-9-5-7-11-20(18)28/h4-15,36H,3H2,1-2H3,(H,31,32,35)
InChIKeyWVUQXXOTZJAABP-UHFFFAOYSA-N
MW488.50 g/mol
LogP4.00
Rot. Bonds6

About 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethyl-1,2,4-triazol-3-yl)-3-methylbenzimidazole-5-carboxamide

2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethyl-1,2,4-triazol-3-yl)-3-methylbenzimidazole-5-carboxamide (PubChem CID 118515966) has the molecular formula C26H22F2N6O2 and a molecular weight of 488.50 g/mol. Its IUPAC name is 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethyl-1,2,4-triazol-3-yl)-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethyl-1,2,4-triazol-3-yl)-3-methylbenzimidazole-5-carboxamide
PubChem CID118515966
Molecular FormulaC26H22F2N6O2
Molecular Weight488.50 g/mol
Exact Mass488.18
IUPAC Name2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethyl-1,2,4-triazol-3-yl)-3-methylbenzimidazole-5-carboxamide
SMILESCCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(C)c3c2)n1
InChIInChI=1S/C26H22F2N6O2/c1-3-34-15-29-25(32-34)31-23(35)16-12-13-21-22(14-16)33(2)24(30-21)26(36,17-8-4-6-10-19(17)27)18-9-5-7-11-20(18)28/h4-15,36H,3H2,1-2H3,(H,31,32,35)
InChIKeyWVUQXXOTZJAABP-UHFFFAOYSA-N
XLogP4.00
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]pyrrolo[3,2-b]pyridine-6-carboxamide
CID 156855014
2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-hydroxypentyl)-3-methylbenzimidazole-5-carboxamide
CID 126726529
1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-(2-methylphenyl)-phenylmethyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
CID 156855038
N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-5-methoxy-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 168678827
N-(2-acetamidoethyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 118515855
N-[2-(5-fluoro-2-pyridinyl)-3-methylbenzimidazol-5-yl]benzamide
CID 169245076
3-[(6-chloro-1-methylbenzimidazol-2-yl)-hydroxy-phenylmethyl]-N-methylbenzamide
CID 126726288
3-[(6-chloro-1-methylbenzimidazol-2-yl)-hydroxy-phenylmethyl]-N-(2-methoxyethyl)benzamide
CID 126726290
N-(4-chlorophenyl)-3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide
CID 164940318
3-ethyl-N-[(2S)-3-fluoro-2-hydroxypropyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 126726534
5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 170131199
1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-(hydroxy-phenyl-quinolin-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
CID 168678823

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethyl-1,2,4-triazol-3-yl)-3-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethyl-1,2,4-triazol-3-yl)-3-methylbenzimidazole-5-carboxamide (CID 118515966) is 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethyl-1,2,4-triazol-3-yl)-3-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethyl-1,2,4-triazol-3-yl)-3-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethyl-1,2,4-triazol-3-yl)-3-methylbenzimidazole-5-carboxamide is CCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(C)c3c2)n1.
What is the InChIKey of 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethyl-1,2,4-triazol-3-yl)-3-methylbenzimidazole-5-carboxamide?
The InChIKey is WVUQXXOTZJAABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O2/c1-3-34-15-29-25(32-34)31-23(35)16-12-13-21-22(14-16)33(2)24(30-21)26(36,17-8-4-6-10-19(17)27)18-9-5-7-11-20(18)28/h4-15,36H,3H2,1-2H3,(H,31,32,35).
What are the key properties of 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethyl-1,2,4-triazol-3-yl)-3-methylbenzimidazole-5-carboxamide?
2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethyl-1,2,4-triazol-3-yl)-3-methylbenzimidazole-5-carboxamide has a molecular weight of 488.50 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethyl-1,2,4-triazol-3-yl)-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 118515966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).