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

C20H23ClF3N3O — CID 58317483

IUPAC2-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCc1cc(C)n(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1
InChIInChI=1S/C20H23ClF3N3O/c1-12-9-13(2)27(26-12)11-14-3-6-16(7-4-14)25-19(28)17-10-15(20(22,23)24)5-8-18(17)21/h5,8-10,14,16H,3-4,6-7,11H2,1-2H3,(H,25,28)
InChIKeyHSTHFIYASRGMSO-UHFFFAOYSA-N
MW413.87 g/mol
LogP5.16
Rot. Bonds4

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

2-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 58317483) has the molecular formula C20H23ClF3N3O and a molecular weight of 413.87 g/mol. Its IUPAC name is 2-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID58317483
Molecular FormulaC20H23ClF3N3O
Molecular Weight413.87 g/mol
Exact Mass413.15
IUPAC Name2-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCc1cc(C)n(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1
InChIInChI=1S/C20H23ClF3N3O/c1-12-9-13(2)27(26-12)11-14-3-6-16(7-4-14)25-19(28)17-10-15(20(22,23)24)5-8-18(17)21/h5,8-10,14,16H,3-4,6-7,11H2,1-2H3,(H,25,28)
InChIKeyHSTHFIYASRGMSO-UHFFFAOYSA-N
XLogP5.16
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.87
LogP ≤ 55.16
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-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 58317483) is 2-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is Cc1cc(C)n(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1.
What is the InChIKey of 2-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is HSTHFIYASRGMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N3O/c1-12-9-13(2)27(26-12)11-14-3-6-16(7-4-14)25-19(28)17-10-15(20(22,23)24)5-8-18(17)21/h5,8-10,14,16H,3-4,6-7,11H2,1-2H3,(H,25,28).
What are the key properties of 2-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 413.87 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58317483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).