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

C21H16Cl2FN3O2 — CID 59451422

IUPACN-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-N-ethyl-1H-pyrrole-2-carboxamide
SMILESCCN(Cc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1F)C(=O)c1ccc[nH]1
InChIInChI=1S/C21H16Cl2FN3O2/c1-2-27(21(28)18-4-3-7-26-18)12-14-5-6-17(23)20(19(14)24)29-16-9-13(11-25)8-15(22)10-16/h3-10,26H,2,12H2,1H3
InChIKeyNJKUSWBWERRWSV-UHFFFAOYSA-N
MW432.28 g/mol
LogP5.79
Rot. Bonds6

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

N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-N-ethyl-1H-pyrrole-2-carboxamide (PubChem CID 59451422) has the molecular formula C21H16Cl2FN3O2 and a molecular weight of 432.28 g/mol. Its IUPAC name is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-N-ethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-N-ethyl-1H-pyrrole-2-carboxamide
PubChem CID59451422
Molecular FormulaC21H16Cl2FN3O2
Molecular Weight432.28 g/mol
Exact Mass431.06
IUPAC NameN-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-N-ethyl-1H-pyrrole-2-carboxamide
SMILESCCN(Cc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1F)C(=O)c1ccc[nH]1
InChIInChI=1S/C21H16Cl2FN3O2/c1-2-27(21(28)18-4-3-7-26-18)12-14-5-6-17(23)20(19(14)24)29-16-9-13(11-25)8-15(22)10-16/h3-10,26H,2,12H2,1H3
InChIKeyNJKUSWBWERRWSV-UHFFFAOYSA-N
XLogP5.79
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.28
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-N-ethyl-1H-imidazole-5-carboxamide
CID 89218459
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-5-carboxamide
CID 59451608
5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-ethyl-1H-imidazole-4-carboxamide
CID 59451438
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide
CID 59451461
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 71589265
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
CID 68721880
ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate
CID 66999191
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-methyl-1,2-dihydroimidazole-2-carboxamide
CID 71044225
acetic acid;N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-5-carboxamide
CID 162337427
2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
CID 68794729
2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-[2-(methylsulfamoyl)phenyl]acetamide
CID 69018128

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-N-ethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-N-ethyl-1H-pyrrole-2-carboxamide (CID 59451422) is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-N-ethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-N-ethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-N-ethyl-1H-pyrrole-2-carboxamide is CCN(Cc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1F)C(=O)c1ccc[nH]1.
What is the InChIKey of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-N-ethyl-1H-pyrrole-2-carboxamide?
The InChIKey is NJKUSWBWERRWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN3O2/c1-2-27(21(28)18-4-3-7-26-18)12-14-5-6-17(23)20(19(14)24)29-16-9-13(11-25)8-15(22)10-16/h3-10,26H,2,12H2,1H3.
What are the key properties of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-N-ethyl-1H-pyrrole-2-carboxamide?
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-N-ethyl-1H-pyrrole-2-carboxamide has a molecular weight of 432.28 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-N-ethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 59451422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).