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

C19H21ClF3N3O — CID 53357793

IUPAC2-chloro-N-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCc1cnn(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1
InChIInChI=1S/C19H21ClF3N3O/c1-12-9-24-26(10-12)11-13-2-5-15(6-3-13)25-18(27)16-8-14(19(21,22)23)4-7-17(16)20/h4,7-10,13,15H,2-3,5-6,11H2,1H3,(H,25,27)
InChIKeySSMMCKPZYZKUOL-UHFFFAOYSA-N
MW399.84 g/mol
LogP4.85
Rot. Bonds4

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

2-chloro-N-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 53357793) has the molecular formula C19H21ClF3N3O and a molecular weight of 399.84 g/mol. Its IUPAC name is 2-chloro-N-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID53357793
Molecular FormulaC19H21ClF3N3O
Molecular Weight399.84 g/mol
Exact Mass399.13
IUPAC Name2-chloro-N-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCc1cnn(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1
InChIInChI=1S/C19H21ClF3N3O/c1-12-9-24-26(10-12)11-13-2-5-15(6-3-13)25-18(27)16-8-14(19(21,22)23)4-7-17(16)20/h4,7-10,13,15H,2-3,5-6,11H2,1H3,(H,25,27)
InChIKeySSMMCKPZYZKUOL-UHFFFAOYSA-N
XLogP4.85
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 54.85
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-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 53357793) is 2-chloro-N-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is Cc1cnn(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1.
What is the InChIKey of 2-chloro-N-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is SSMMCKPZYZKUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O/c1-12-9-24-26(10-12)11-13-2-5-15(6-3-13)25-18(27)16-8-14(19(21,22)23)4-7-17(16)20/h4,7-10,13,15H,2-3,5-6,11H2,1H3,(H,25,27).
What are the key properties of 2-chloro-N-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 399.84 g/mol, XLogP of 4.85, 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-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 53357793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).