N-(2-amino-1-cyclohexylethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride

C18H23ClF3N5O — CID 119589694

IUPACN-(2-amino-1-cyclohexylethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
SMILESCl.NCC(NC(=O)c1cn(-c2cccc(C(F)(F)F)c2)nn1)C1CCCCC1
InChIInChI=1S/C18H22F3N5O.ClH/c19-18(20,21)13-7-4-8-14(9-13)26-11-16(24-25-26)17(27)23-15(10-22)12-5-2-1-3-6-12;/h4,7-9,11-12,15H,1-3,5-6,10,22H2,(H,23,27);1H
InChIKeyWQOGERRHEAICNN-UHFFFAOYSA-N
MW417.86 g/mol
LogP3.35
Rot. Bonds5

About N-(2-amino-1-cyclohexylethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride

N-(2-amino-1-cyclohexylethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride (PubChem CID 119589694) has the molecular formula C18H23ClF3N5O and a molecular weight of 417.86 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexylethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexylethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
PubChem CID119589694
Molecular FormulaC18H23ClF3N5O
Molecular Weight417.86 g/mol
Exact Mass417.15
IUPAC NameN-(2-amino-1-cyclohexylethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
SMILESCl.NCC(NC(=O)c1cn(-c2cccc(C(F)(F)F)c2)nn1)C1CCCCC1
InChIInChI=1S/C18H22F3N5O.ClH/c19-18(20,21)13-7-4-8-14(9-13)26-11-16(24-25-26)17(27)23-15(10-22)12-5-2-1-3-6-12;/h4,7-9,11-12,15H,1-3,5-6,10,22H2,(H,23,27);1H
InChIKeyWQOGERRHEAICNN-UHFFFAOYSA-N
XLogP3.35
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119591325
N-(2-amino-1-cyclohexylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119592024
N-[1-(aminomethyl)cyclopentyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 119565658
N-[2-(methylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119500898
(E)-2-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]hex-4-enoic acid
CID 120692776
(4-aminopiperidin-1-yl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone
CID 119373731
N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 119590853
[4-(cyclopropylmethylamino)piperidin-1-yl]-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone
CID 119622470
N-(2-amino-1-cyclopropylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119616726
4-methyl-4-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]pentanoic acid
CID 119357117
N-(2-amino-1-cyclopropylethyl)-3-(tetrazol-1-yl)benzamide
CID 119614861
1-[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119349202

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexylethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(2-amino-1-cyclohexylethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride (CID 119589694) is N-(2-amino-1-cyclohexylethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-amino-1-cyclohexylethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(2-amino-1-cyclohexylethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride is Cl.NCC(NC(=O)c1cn(-c2cccc(C(F)(F)F)c2)nn1)C1CCCCC1.
What is the InChIKey of N-(2-amino-1-cyclohexylethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride?
The InChIKey is WQOGERRHEAICNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O.ClH/c19-18(20,21)13-7-4-8-14(9-13)26-11-16(24-25-26)17(27)23-15(10-22)12-5-2-1-3-6-12;/h4,7-9,11-12,15H,1-3,5-6,10,22H2,(H,23,27);1H.
What are the key properties of N-(2-amino-1-cyclohexylethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride?
N-(2-amino-1-cyclohexylethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride has a molecular weight of 417.86 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexylethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119589694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).