N-(cyclopropylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-amine;hydrochloride

C16H22ClF3N2O3S — CID 119987824

IUPACN-(cyclopropylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-amine;hydrochloride
SMILESCl.O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C16H21F3N2O3S.ClH/c17-16(18,19)24-14-2-1-3-15(10-14)25(22,23)21-8-6-13(7-9-21)20-11-12-4-5-12;/h1-3,10,12-13,20H,4-9,11H2;1H
InChIKeyHERFLDXCZHIVGQ-UHFFFAOYSA-N
MW414.88 g/mol
LogP3.16
Rot. Bonds6

About N-(cyclopropylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-amine;hydrochloride

N-(cyclopropylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-amine;hydrochloride (PubChem CID 119987824) has the molecular formula C16H22ClF3N2O3S and a molecular weight of 414.88 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-amine;hydrochloride
PubChem CID119987824
Molecular FormulaC16H22ClF3N2O3S
Molecular Weight414.88 g/mol
Exact Mass414.10
IUPAC NameN-(cyclopropylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-amine;hydrochloride
SMILESCl.O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C16H21F3N2O3S.ClH/c17-16(18,19)24-14-2-1-3-15(10-14)25(22,23)21-8-6-13(7-9-21)20-11-12-4-5-12;/h1-3,10,12-13,20H,4-9,11H2;1H
InChIKeyHERFLDXCZHIVGQ-UHFFFAOYSA-N
XLogP3.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.88
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclopropylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119987428
1-(3-bromophenyl)sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 119987758
N-methyl-1-[(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine
CID 124686558
N-(cyclopropylmethyl)-1-naphthalen-2-ylsulfonylpiperidin-4-amine;hydrochloride
CID 119987587
N-(cyclopropylmethyl)-1-(3-propan-2-ylphenyl)sulfonylpiperidin-4-amine
CID 119987730
1-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]ethanamine
CID 119975025
N-(1-propylpiperidin-4-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 55543864
N-(cyclopropylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperidin-4-amine
CID 119987914
N-(cyclopropylmethyl)-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-amine
CID 119987863
N-(oxolan-2-ylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 46642629
(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ol
CID 107225119
N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 55665837

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-amine;hydrochloride?
The IUPAC name of N-(cyclopropylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-amine;hydrochloride (CID 119987824) is N-(cyclopropylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for N-(cyclopropylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-amine;hydrochloride?
The canonical SMILES for N-(cyclopropylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-amine;hydrochloride is Cl.O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCC(NCC2CC2)CC1.
What is the InChIKey of N-(cyclopropylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-amine;hydrochloride?
The InChIKey is HERFLDXCZHIVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3S.ClH/c17-16(18,19)24-14-2-1-3-15(10-14)25(22,23)21-8-6-13(7-9-21)20-11-12-4-5-12;/h1-3,10,12-13,20H,4-9,11H2;1H.
What are the key properties of N-(cyclopropylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-amine;hydrochloride?
N-(cyclopropylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-amine;hydrochloride has a molecular weight of 414.88 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 119987824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).