N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

C17H21ClF3N5O2 — CID 119767125

IUPACN-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCOc1ccc(CNC(=O)c2cn(C3CCNCC3)nn2)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C17H20F3N5O2.ClH/c1-27-13-3-2-11(14(8-13)17(18,19)20)9-22-16(26)15-10-25(24-23-15)12-4-6-21-7-5-12;/h2-3,8,10,12,21H,4-7,9H2,1H3,(H,22,26);1H
InChIKeyNXJGKSVMCPDAKF-UHFFFAOYSA-N
MW419.84 g/mol
LogP2.58
Rot. Bonds5

About N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (PubChem CID 119767125) has the molecular formula C17H21ClF3N5O2 and a molecular weight of 419.84 g/mol. Its IUPAC name is N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
PubChem CID119767125
Molecular FormulaC17H21ClF3N5O2
Molecular Weight419.84 g/mol
Exact Mass419.13
IUPAC NameN-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCOc1ccc(CNC(=O)c2cn(C3CCNCC3)nn2)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C17H20F3N5O2.ClH/c1-27-13-3-2-11(14(8-13)17(18,19)20)9-22-16(26)15-10-25(24-23-15)12-4-6-21-7-5-12;/h2-3,8,10,12,21H,4-7,9H2,1H3,(H,22,26);1H
InChIKeyNXJGKSVMCPDAKF-UHFFFAOYSA-N
XLogP2.58
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119705244
1-piperidin-4-yl-N-[(2,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119690612
1-piperidin-4-yl-N-[(2,4,6-trimethoxyphenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119733849
N-[(2,5-difluorophenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119709617
1-piperidin-4-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide;hydrochloride
CID 119736753
N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119815741
N-[(4-fluorophenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119675797
N-[2-(3,5-dimethoxyphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119822603
N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119811417
methyl 2-[(1-piperidin-4-yltriazole-4-carbonyl)amino]acetate
CID 63283122
N-[[4-methyl-2-(4-methylpentan-2-yloxy)phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119811777
N-[(5-ethylthiophen-2-yl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119727861

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (CID 119767125) is N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is COc1ccc(CNC(=O)c2cn(C3CCNCC3)nn2)c(C(F)(F)F)c1.Cl.
What is the InChIKey of N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The InChIKey is NXJGKSVMCPDAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2.ClH/c1-27-13-3-2-11(14(8-13)17(18,19)20)9-22-16(26)15-10-25(24-23-15)12-4-6-21-7-5-12;/h2-3,8,10,12,21H,4-7,9H2,1H3,(H,22,26);1H.
What are the key properties of N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride has a molecular weight of 419.84 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119767125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).