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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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).