N-(2-aminoethyl)-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxamide;hydrochloride

C16H21ClF3N3O2S — CID 119481003

IUPACN-(2-aminoethyl)-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxamide;hydrochloride
SMILESCl.NCCNC(=O)C1CCCN(C(=O)c2ccc(SC(F)(F)F)cc2)C1
InChIInChI=1S/C16H20F3N3O2S.ClH/c17-16(18,19)25-13-5-3-11(4-6-13)15(24)22-9-1-2-12(10-22)14(23)21-8-7-20;/h3-6,12H,1-2,7-10,20H2,(H,21,23);1H
InChIKeyBBFKDXAMYRGVAM-UHFFFAOYSA-N
MW411.88 g/mol
LogP2.65
Rot. Bonds5

About N-(2-aminoethyl)-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxamide;hydrochloride

N-(2-aminoethyl)-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxamide;hydrochloride (PubChem CID 119481003) has the molecular formula C16H21ClF3N3O2S and a molecular weight of 411.88 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxamide;hydrochloride
PubChem CID119481003
Molecular FormulaC16H21ClF3N3O2S
Molecular Weight411.88 g/mol
Exact Mass411.10
IUPAC NameN-(2-aminoethyl)-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxamide;hydrochloride
SMILESCl.NCCNC(=O)C1CCCN(C(=O)c2ccc(SC(F)(F)F)cc2)C1
InChIInChI=1S/C16H20F3N3O2S.ClH/c17-16(18,19)25-13-5-3-11(4-6-13)15(24)22-9-1-2-12(10-22)14(23)21-8-7-20;/h3-6,12H,1-2,7-10,20H2,(H,21,23);1H
InChIKeyBBFKDXAMYRGVAM-UHFFFAOYSA-N
XLogP2.65
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.88
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetylbenzoyl)-N-(2-aminoethyl)piperidine-3-carboxamide;hydrochloride
CID 119479334
N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119481696
N-(2-aminoethyl)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidine-3-carboxamide
CID 119480989
N-(2-aminoethyl)-1-(4-fluoro-3-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119481326
N-(2-aminoethyl)-1-[4-(diethylcarbamoyl)benzoyl]piperidine-3-carboxamide
CID 119481575
N-(2-aminoethyl)-1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxamide
CID 119385141
N-(2-aminoethyl)-1-(3-chloro-4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119480975
[3-(aminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
CID 119485486
N-(2-aminoethyl)-1-[4-(cyclopropylsulfamoyl)benzoyl]piperidine-3-carboxamide;hydrochloride
CID 119481027
N-(2-aminoethyl)-1-(3-chloro-4-methylbenzoyl)piperidine-3-carboxamide
CID 119480976
N-(2-aminoethyl)-1-(6-oxo-1H-pyridine-3-carbonyl)piperidine-3-carboxamide
CID 63252564
N-(2-aminoethyl)-1-[4-(2-methylpropanoylamino)benzoyl]piperidine-3-carboxamide
CID 119481429

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxamide;hydrochloride (CID 119481003) is N-(2-aminoethyl)-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxamide;hydrochloride is Cl.NCCNC(=O)C1CCCN(C(=O)c2ccc(SC(F)(F)F)cc2)C1.
What is the InChIKey of N-(2-aminoethyl)-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxamide;hydrochloride?
The InChIKey is BBFKDXAMYRGVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O2S.ClH/c17-16(18,19)25-13-5-3-11(4-6-13)15(24)22-9-1-2-12(10-22)14(23)21-8-7-20;/h3-6,12H,1-2,7-10,20H2,(H,21,23);1H.
What are the key properties of N-(2-aminoethyl)-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxamide;hydrochloride?
N-(2-aminoethyl)-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxamide;hydrochloride has a molecular weight of 411.88 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119481003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).