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

C27H24F2N6O2 — CID 118516007

IUPAC2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)benzimidazole-5-carboxamide
SMILESCCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CC)c3c2)n1
InChIInChI=1S/C27H24F2N6O2/c1-3-34-16-30-26(33-34)32-24(36)17-13-14-22-23(15-17)35(4-2)25(31-22)27(37,18-9-5-7-11-20(18)28)19-10-6-8-12-21(19)29/h5-16,37H,3-4H2,1-2H3,(H,32,33,36)
InChIKeyHNJDMBPJLCOYDN-UHFFFAOYSA-N
MW502.53 g/mol
LogP4.48
Rot. Bonds7

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

2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)benzimidazole-5-carboxamide (PubChem CID 118516007) has the molecular formula C27H24F2N6O2 and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)benzimidazole-5-carboxamide
PubChem CID118516007
Molecular FormulaC27H24F2N6O2
Molecular Weight502.53 g/mol
Exact Mass502.19
IUPAC Name2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)benzimidazole-5-carboxamide
SMILESCCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CC)c3c2)n1
InChIInChI=1S/C27H24F2N6O2/c1-3-34-16-30-26(33-34)32-24(36)17-13-14-22-23(15-17)35(4-2)25(31-22)27(37,18-9-5-7-11-20(18)28)19-10-6-8-12-21(19)29/h5-16,37H,3-4H2,1-2H3,(H,32,33,36)
InChIKeyHNJDMBPJLCOYDN-UHFFFAOYSA-N
XLogP4.48
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)benzimidazole-5-carboxamide (CID 118516007) is 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)benzimidazole-5-carboxamide is CCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CC)c3c2)n1.
What is the InChIKey of 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)benzimidazole-5-carboxamide?
The InChIKey is HNJDMBPJLCOYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O2/c1-3-34-16-30-26(33-34)32-24(36)17-13-14-22-23(15-17)35(4-2)25(31-22)27(37,18-9-5-7-11-20(18)28)19-10-6-8-12-21(19)29/h5-16,37H,3-4H2,1-2H3,(H,32,33,36).
What are the key properties of 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)benzimidazole-5-carboxamide?
2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)benzimidazole-5-carboxamide has a molecular weight of 502.53 g/mol, XLogP of 4.48, 7 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]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 118516007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).