2-chloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methoxy-1,2,4-triazol-1-yl)benzamide

C25H19Cl2FN6O2 — CID 121399246

IUPAC2-chloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methoxy-1,2,4-triazol-1-yl)benzamide
SMILESCOc1ncn(-c2ccc(C(=O)NCC(c3cccc(F)c3)c3nc4ccc(Cl)cc4[nH]3)c(Cl)c2)n1
InChIInChI=1S/C25H19Cl2FN6O2/c1-36-25-30-13-34(33-25)17-6-7-18(20(27)11-17)24(35)29-12-19(14-3-2-4-16(28)9-14)23-31-21-8-5-15(26)10-22(21)32-23/h2-11,13,19H,12H2,1H3,(H,29,35)(H,31,32)
InChIKeyLCWHSVWQRXXLGS-UHFFFAOYSA-N
MW525.37 g/mol
LogP5.16
Rot. Bonds7

About 2-chloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methoxy-1,2,4-triazol-1-yl)benzamide

2-chloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methoxy-1,2,4-triazol-1-yl)benzamide (PubChem CID 121399246) has the molecular formula C25H19Cl2FN6O2 and a molecular weight of 525.37 g/mol. Its IUPAC name is 2-chloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methoxy-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methoxy-1,2,4-triazol-1-yl)benzamide
PubChem CID121399246
Molecular FormulaC25H19Cl2FN6O2
Molecular Weight525.37 g/mol
Exact Mass524.09
IUPAC Name2-chloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methoxy-1,2,4-triazol-1-yl)benzamide
SMILESCOc1ncn(-c2ccc(C(=O)NCC(c3cccc(F)c3)c3nc4ccc(Cl)cc4[nH]3)c(Cl)c2)n1
InChIInChI=1S/C25H19Cl2FN6O2/c1-36-25-30-13-34(33-25)17-6-7-18(20(27)11-17)24(35)29-12-19(14-3-2-4-16(28)9-14)23-31-21-8-5-15(26)10-22(21)32-23/h2-11,13,19H,12H2,1H3,(H,29,35)(H,31,32)
InChIKeyLCWHSVWQRXXLGS-UHFFFAOYSA-N
XLogP5.16
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.37
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methoxy-1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 2-chloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methoxy-1,2,4-triazol-1-yl)benzamide (CID 121399246) is 2-chloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methoxy-1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methoxy-1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 2-chloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methoxy-1,2,4-triazol-1-yl)benzamide is COc1ncn(-c2ccc(C(=O)NCC(c3cccc(F)c3)c3nc4ccc(Cl)cc4[nH]3)c(Cl)c2)n1.
What is the InChIKey of 2-chloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methoxy-1,2,4-triazol-1-yl)benzamide?
The InChIKey is LCWHSVWQRXXLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2FN6O2/c1-36-25-30-13-34(33-25)17-6-7-18(20(27)11-17)24(35)29-12-19(14-3-2-4-16(28)9-14)23-31-21-8-5-15(26)10-22(21)32-23/h2-11,13,19H,12H2,1H3,(H,29,35)(H,31,32).
What are the key properties of 2-chloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methoxy-1,2,4-triazol-1-yl)benzamide?
2-chloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methoxy-1,2,4-triazol-1-yl)benzamide has a molecular weight of 525.37 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methoxy-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 121399246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).