N-(1-ethyl-1,2,4-triazol-3-yl)-3-(2-fluoroethyl)-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide

C27H25FN6O2 — CID 118515903

IUPACN-(1-ethyl-1,2,4-triazol-3-yl)-3-(2-fluoroethyl)-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCF)c3c2)n1
InChIInChI=1S/C27H25FN6O2/c1-2-33-18-29-26(32-33)31-24(35)19-13-14-22-23(17-19)34(16-15-28)25(30-22)27(36,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17-18,36H,2,15-16H2,1H3,(H,31,32,35)
InChIKeyPYKYLRDFSBQHRR-UHFFFAOYSA-N
MW484.54 g/mol
LogP4.15
Rot. Bonds8

About N-(1-ethyl-1,2,4-triazol-3-yl)-3-(2-fluoroethyl)-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide

N-(1-ethyl-1,2,4-triazol-3-yl)-3-(2-fluoroethyl)-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 118515903) has the molecular formula C27H25FN6O2 and a molecular weight of 484.54 g/mol. Its IUPAC name is N-(1-ethyl-1,2,4-triazol-3-yl)-3-(2-fluoroethyl)-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-ethyl-1,2,4-triazol-3-yl)-3-(2-fluoroethyl)-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
PubChem CID118515903
Molecular FormulaC27H25FN6O2
Molecular Weight484.54 g/mol
Exact Mass484.20
IUPAC NameN-(1-ethyl-1,2,4-triazol-3-yl)-3-(2-fluoroethyl)-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCF)c3c2)n1
InChIInChI=1S/C27H25FN6O2/c1-2-33-18-29-26(32-33)31-24(35)19-13-14-22-23(17-19)34(16-15-28)25(30-22)27(36,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17-18,36H,2,15-16H2,1H3,(H,31,32,35)
InChIKeyPYKYLRDFSBQHRR-UHFFFAOYSA-N
XLogP4.15
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-1,2,4-triazol-3-yl)-3-(2-fluoroethyl)-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of N-(1-ethyl-1,2,4-triazol-3-yl)-3-(2-fluoroethyl)-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide (CID 118515903) is N-(1-ethyl-1,2,4-triazol-3-yl)-3-(2-fluoroethyl)-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-(1-ethyl-1,2,4-triazol-3-yl)-3-(2-fluoroethyl)-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-(1-ethyl-1,2,4-triazol-3-yl)-3-(2-fluoroethyl)-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide is CCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCF)c3c2)n1.
What is the InChIKey of N-(1-ethyl-1,2,4-triazol-3-yl)-3-(2-fluoroethyl)-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is PYKYLRDFSBQHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O2/c1-2-33-18-29-26(32-33)31-24(35)19-13-14-22-23(17-19)34(16-15-28)25(30-22)27(36,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17-18,36H,2,15-16H2,1H3,(H,31,32,35).
What are the key properties of N-(1-ethyl-1,2,4-triazol-3-yl)-3-(2-fluoroethyl)-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
N-(1-ethyl-1,2,4-triazol-3-yl)-3-(2-fluoroethyl)-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 484.54 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-1,2,4-triazol-3-yl)-3-(2-fluoroethyl)-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 118515903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).