N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide

C22H13Cl2FN4O2 — CID 59451461

IUPACN-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3nc4ccccc4[nH]3)c2F)c1
InChIInChI=1S/C22H13Cl2FN4O2/c23-14-7-12(10-26)8-15(9-14)31-20-16(24)6-5-13(19(20)25)11-27-22(30)21-28-17-3-1-2-4-18(17)29-21/h1-9H,11H2,(H,27,30)(H,28,29)
InChIKeyQAOHEZGGYPDUPY-UHFFFAOYSA-N
MW455.28 g/mol
LogP5.60
Rot. Bonds5

About N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide

N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide (PubChem CID 59451461) has the molecular formula C22H13Cl2FN4O2 and a molecular weight of 455.28 g/mol. Its IUPAC name is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide
PubChem CID59451461
Molecular FormulaC22H13Cl2FN4O2
Molecular Weight455.28 g/mol
Exact Mass454.04
IUPAC NameN-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3nc4ccccc4[nH]3)c2F)c1
InChIInChI=1S/C22H13Cl2FN4O2/c23-14-7-12(10-26)8-15(9-14)31-20-16(24)6-5-13(19(20)25)11-27-22(30)21-28-17-3-1-2-4-18(17)29-21/h1-9H,11H2,(H,27,30)(H,28,29)
InChIKeyQAOHEZGGYPDUPY-UHFFFAOYSA-N
XLogP5.60
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.28
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide (CID 59451461) is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide is N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3nc4ccccc4[nH]3)c2F)c1.
What is the InChIKey of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide?
The InChIKey is QAOHEZGGYPDUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2FN4O2/c23-14-7-12(10-26)8-15(9-14)31-20-16(24)6-5-13(19(20)25)11-27-22(30)21-28-17-3-1-2-4-18(17)29-21/h1-9H,11H2,(H,27,30)(H,28,29).
What are the key properties of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide?
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide has a molecular weight of 455.28 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 59451461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).