N-[2-(aminomethyl)cyclohexyl]-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide;hydrochloride

C18H22ClF3N4O — CID 119612152

IUPACN-[2-(aminomethyl)cyclohexyl]-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)c1cccc(-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C18H21F3N4O.ClH/c19-18(20,21)16-8-9-25(24-16)14-6-3-5-12(10-14)17(26)23-15-7-2-1-4-13(15)11-22;/h3,5-6,8-10,13,15H,1-2,4,7,11,22H2,(H,23,26);1H
InChIKeyQYAMWUYFURXLPQ-UHFFFAOYSA-N
MW402.85 g/mol
LogP3.56
Rot. Bonds4

About N-[2-(aminomethyl)cyclohexyl]-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide;hydrochloride (PubChem CID 119612152) has the molecular formula C18H22ClF3N4O and a molecular weight of 402.85 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide;hydrochloride
PubChem CID119612152
Molecular FormulaC18H22ClF3N4O
Molecular Weight402.85 g/mol
Exact Mass402.14
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)c1cccc(-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C18H21F3N4O.ClH/c19-18(20,21)16-8-9-25(24-16)14-6-3-5-12(10-14)17(26)23-15-7-2-1-4-13(15)11-22;/h3,5-6,8-10,13,15H,1-2,4,7,11,22H2,(H,23,26);1H
InChIKeyQYAMWUYFURXLPQ-UHFFFAOYSA-N
XLogP3.56
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(aminomethyl)cyclopentyl]-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 119604762
N-(3-methylpiperidin-4-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 120557791
N-(1-amino-2,3-dimethylbutan-2-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 119608640
N-(3-amino-2-methylpropyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide;hydrochloride
CID 119996808
N-[2-(aminomethyl)cyclohexyl]-3-(diethylsulfamoyl)benzamide;hydrochloride
CID 119610921
N-[2-(aminomethyl)cyclohexyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 119611820
N-(2-piperidin-3-ylethyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 119558997
4-methyl-4-[[3-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]pentanoic acid
CID 119357520
N-[2-(aminomethyl)cyclohexyl]-3-cyclopentyloxybenzamide;hydrochloride
CID 119611218
N-[2-(aminomethyl)cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 114610419
N-[2-(aminomethyl)cyclopentyl]-4-(tetrazol-1-yl)benzamide;hydrochloride
CID 119603577
[2-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone;hydrochloride
CID 119437375

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide;hydrochloride (CID 119612152) is N-[2-(aminomethyl)cyclohexyl]-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide;hydrochloride is Cl.NCC1CCCCC1NC(=O)c1cccc(-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide;hydrochloride?
The InChIKey is QYAMWUYFURXLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O.ClH/c19-18(20,21)16-8-9-25(24-16)14-6-3-5-12(10-14)17(26)23-15-7-2-1-4-13(15)11-22;/h3,5-6,8-10,13,15H,1-2,4,7,11,22H2,(H,23,26);1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide;hydrochloride has a molecular weight of 402.85 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide;hydrochloride is sourced from PubChem (CID 119612152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).