2-chloro-N-[4-[(4-chloro-3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C21H24Cl2F3N3O — CID 53357923

IUPAC2-chloro-N-[4-[(4-chloro-3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCCc1nn(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c(C)c1Cl
InChIInChI=1S/C21H24Cl2F3N3O/c1-3-18-19(23)12(2)29(28-18)11-13-4-7-15(8-5-13)27-20(30)16-10-14(21(24,25)26)6-9-17(16)22/h6,9-10,13,15H,3-5,7-8,11H2,1-2H3,(H,27,30)
InChIKeyWYPKJBZTZFZUPF-UHFFFAOYSA-N
MW462.34 g/mol
LogP6.07
Rot. Bonds5

About 2-chloro-N-[4-[(4-chloro-3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[(4-chloro-3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 53357923) has the molecular formula C21H24Cl2F3N3O and a molecular weight of 462.34 g/mol. Its IUPAC name is 2-chloro-N-[4-[(4-chloro-3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(4-chloro-3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID53357923
Molecular FormulaC21H24Cl2F3N3O
Molecular Weight462.34 g/mol
Exact Mass461.12
IUPAC Name2-chloro-N-[4-[(4-chloro-3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCCc1nn(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c(C)c1Cl
InChIInChI=1S/C21H24Cl2F3N3O/c1-3-18-19(23)12(2)29(28-18)11-13-4-7-15(8-5-13)27-20(30)16-10-14(21(24,25)26)6-9-17(16)22/h6,9-10,13,15H,3-5,7-8,11H2,1-2H3,(H,27,30)
InChIKeyWYPKJBZTZFZUPF-UHFFFAOYSA-N
XLogP6.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.34
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-Chloro-4-Fluorobenzyl)-4-[(3,5-Dimethyl-1h-Pyrazol-1-Yl)methyl]benzamide
CID 91820715
5-(4-Chlorophenyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]-N-(4-methylcyclohexyl)-1H-pyrazole-3-carboxamide (12m)
CID 129010782
3-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-cyclohexylbenzamide
CID 2941662
N-[(2-chloro-4-fluorophenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 25106660
2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide
CID 25106741
2-Chloro-N-[3-(3,5-dimethyl-pyrazol-1-yl)-3-oxo-propyl]-benzamide
CID 1080075
1-benzyl-5-chloro-N-[2-(4-chlorophenyl)ethyl]-3-methylpyrazole-4-carboxamide
CID 2558818
5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 2572338
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 25106570
N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 25107111
N-[(2-chloro-4-fluorophenyl)methyl]-2-(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)acetamide
CID 25107112
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2,2-dimethylpropyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25107202

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(4-chloro-3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[(4-chloro-3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 53357923) is 2-chloro-N-[4-[(4-chloro-3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[(4-chloro-3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[(4-chloro-3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is CCc1nn(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c(C)c1Cl.
What is the InChIKey of 2-chloro-N-[4-[(4-chloro-3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is WYPKJBZTZFZUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2F3N3O/c1-3-18-19(23)12(2)29(28-18)11-13-4-7-15(8-5-13)27-20(30)16-10-14(21(24,25)26)6-9-17(16)22/h6,9-10,13,15H,3-5,7-8,11H2,1-2H3,(H,27,30).
What are the key properties of 2-chloro-N-[4-[(4-chloro-3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[(4-chloro-3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 462.34 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(4-chloro-3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 53357923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).