2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoro-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide

C21H18ClF3N6O — CID 139573354

IUPAC2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoro-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide
SMILESCCn1nc(-c2ccc(Cl)c(F)c2)nc1C(F)(F)C(=O)NCc1ccc2nc(C)[nH]c2c1
InChIInChI=1S/C21H18ClF3N6O/c1-3-31-19(29-18(30-31)13-5-6-14(22)15(23)9-13)21(24,25)20(32)26-10-12-4-7-16-17(8-12)28-11(2)27-16/h4-9H,3,10H2,1-2H3,(H,26,32)(H,27,28)
InChIKeyQFWVFGOKMKNUIA-UHFFFAOYSA-N
MW462.86 g/mol
LogP4.35
Rot. Bonds6

About 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoro-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide

2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoro-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide (PubChem CID 139573354) has the molecular formula C21H18ClF3N6O and a molecular weight of 462.86 g/mol. Its IUPAC name is 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoro-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoro-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide
PubChem CID139573354
Molecular FormulaC21H18ClF3N6O
Molecular Weight462.86 g/mol
Exact Mass462.12
IUPAC Name2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoro-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide
SMILESCCn1nc(-c2ccc(Cl)c(F)c2)nc1C(F)(F)C(=O)NCc1ccc2nc(C)[nH]c2c1
InChIInChI=1S/C21H18ClF3N6O/c1-3-31-19(29-18(30-31)13-5-6-14(22)15(23)9-13)21(24,25)20(32)26-10-12-4-7-16-17(8-12)28-11(2)27-16/h4-9H,3,10H2,1-2H3,(H,26,32)(H,27,28)
InChIKeyQFWVFGOKMKNUIA-UHFFFAOYSA-N
XLogP4.35
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.86
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoro-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoro-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide?
The IUPAC name of 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoro-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide (CID 139573354) is 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoro-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide.
What is the SMILES notation for 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoro-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide?
The canonical SMILES for 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoro-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide is CCn1nc(-c2ccc(Cl)c(F)c2)nc1C(F)(F)C(=O)NCc1ccc2nc(C)[nH]c2c1.
What is the InChIKey of 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoro-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide?
The InChIKey is QFWVFGOKMKNUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N6O/c1-3-31-19(29-18(30-31)13-5-6-14(22)15(23)9-13)21(24,25)20(32)26-10-12-4-7-16-17(8-12)28-11(2)27-16/h4-9H,3,10H2,1-2H3,(H,26,32)(H,27,28).
What are the key properties of 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoro-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide?
2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoro-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide has a molecular weight of 462.86 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoro-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide is sourced from PubChem (CID 139573354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).