4-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride

C16H18Cl2F3N5O — CID 120642156

IUPAC4-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.Cn1nc(C2CCNCC2)nc1NC(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H17ClF3N5O.ClH/c1-25-15(22-13(24-25)9-4-6-21-7-5-9)23-14(26)10-2-3-12(17)11(8-10)16(18,19)20;/h2-3,8-9,21H,4-7H2,1H3,(H,22,23,24,26);1H
InChIKeyUJIXWNRZOGNNBD-UHFFFAOYSA-N
MW424.25 g/mol
LogP3.63
Rot. Bonds3

About 4-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride

4-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 120642156) has the molecular formula C16H18Cl2F3N5O and a molecular weight of 424.25 g/mol. Its IUPAC name is 4-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride
PubChem CID120642156
Molecular FormulaC16H18Cl2F3N5O
Molecular Weight424.25 g/mol
Exact Mass423.08
IUPAC Name4-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.Cn1nc(C2CCNCC2)nc1NC(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H17ClF3N5O.ClH/c1-25-15(22-13(24-25)9-4-6-21-7-5-9)23-14(26)10-2-3-12(17)11(8-10)16(18,19)20;/h2-3,8-9,21H,4-7H2,1H3,(H,22,23,24,26);1H
InChIKeyUJIXWNRZOGNNBD-UHFFFAOYSA-N
XLogP3.63
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of 4-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride (CID 120642156) is 4-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for 4-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride is Cl.Cn1nc(C2CCNCC2)nc1NC(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is UJIXWNRZOGNNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N5O.ClH/c1-25-15(22-13(24-25)9-4-6-21-7-5-9)23-14(26)10-2-3-12(17)11(8-10)16(18,19)20;/h2-3,8-9,21H,4-7H2,1H3,(H,22,23,24,26);1H.
What are the key properties of 4-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride?
4-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 424.25 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 120642156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).