1-piperidin-4-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide;hydrochloride

C17H21ClF3N5O2 — CID 119736753

IUPAC1-piperidin-4-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NCCOc1ccc(C(F)(F)F)cc1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C17H20F3N5O2.ClH/c18-17(19,20)12-1-3-14(4-2-12)27-10-9-22-16(26)15-11-25(24-23-15)13-5-7-21-8-6-13;/h1-4,11,13,21H,5-10H2,(H,22,26);1H
InChIKeyRDUKEJLIGQQJKR-UHFFFAOYSA-N
MW419.84 g/mol
LogP2.45
Rot. Bonds6

About 1-piperidin-4-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide;hydrochloride

1-piperidin-4-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide;hydrochloride (PubChem CID 119736753) has the molecular formula C17H21ClF3N5O2 and a molecular weight of 419.84 g/mol. Its IUPAC name is 1-piperidin-4-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-piperidin-4-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide;hydrochloride
PubChem CID119736753
Molecular FormulaC17H21ClF3N5O2
Molecular Weight419.84 g/mol
Exact Mass419.13
IUPAC Name1-piperidin-4-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NCCOc1ccc(C(F)(F)F)cc1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C17H20F3N5O2.ClH/c18-17(19,20)12-1-3-14(4-2-12)27-10-9-22-16(26)15-11-25(24-23-15)13-5-7-21-8-6-13;/h1-4,11,13,21H,5-10H2,(H,22,26);1H
InChIKeyRDUKEJLIGQQJKR-UHFFFAOYSA-N
XLogP2.45
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119690029
N-[3-(4-methylphenoxy)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119757238
N-[2-(3,5-dimethoxyphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119822603
1-piperidin-4-yl-N-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxamide;hydrochloride
CID 119698611
1-piperidin-4-yl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]triazole-4-carboxamide
CID 119721502
N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119900756
1-piperidin-4-yl-N-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxamide;hydrochloride
CID 119727706
1-piperidin-4-yl-N-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxamide
CID 119698612
N-[2-(2,6-dimethylphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119734919
N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119900688
1-(azetidin-3-yl)-N-(2-phenoxyethyl)triazole-4-carboxamide
CID 79319023
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119767125

Frequently Asked Questions

What is the IUPAC name of 1-piperidin-4-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-piperidin-4-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide;hydrochloride (CID 119736753) is 1-piperidin-4-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-piperidin-4-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-piperidin-4-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide;hydrochloride is Cl.O=C(NCCOc1ccc(C(F)(F)F)cc1)c1cn(C2CCNCC2)nn1.
What is the InChIKey of 1-piperidin-4-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide;hydrochloride?
The InChIKey is RDUKEJLIGQQJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2.ClH/c18-17(19,20)12-1-3-14(4-2-12)27-10-9-22-16(26)15-11-25(24-23-15)13-5-7-21-8-6-13;/h1-4,11,13,21H,5-10H2,(H,22,26);1H.
What are the key properties of 1-piperidin-4-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide;hydrochloride?
1-piperidin-4-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide;hydrochloride has a molecular weight of 419.84 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-4-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119736753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).