N-methyl-N-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride

C18H28ClF3N2O2S — CID 6602880

IUPACN-methyl-N-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
SMILESCC(C)CCN(C)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C18H27F3N2O2S.ClH/c1-14(2)7-10-22(3)16-8-11-23(12-9-16)26(24,25)17-6-4-5-15(13-17)18(19,20)21;/h4-6,13-14,16H,7-12H2,1-3H3;1H
InChIKeyQDBGMCVGWIYCLN-UHFFFAOYSA-N
MW428.95 g/mol
LogP4.26
Rot. Bonds6

About N-methyl-N-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride

N-methyl-N-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride (PubChem CID 6602880) has the molecular formula C18H28ClF3N2O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is N-methyl-N-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-N-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
PubChem CID6602880
Molecular FormulaC18H28ClF3N2O2S
Molecular Weight428.95 g/mol
Exact Mass428.15
IUPAC NameN-methyl-N-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
SMILESCC(C)CCN(C)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C18H27F3N2O2S.ClH/c1-14(2)7-10-22(3)16-8-11-23(12-9-16)26(24,25)17-6-4-5-15(13-17)18(19,20)21;/h4-6,13-14,16H,7-12H2,1-3H3;1H
InChIKeyQDBGMCVGWIYCLN-UHFFFAOYSA-N
XLogP4.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride?
The IUPAC name of N-methyl-N-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride (CID 6602880) is N-methyl-N-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for N-methyl-N-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride?
The canonical SMILES for N-methyl-N-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride is CC(C)CCN(C)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.Cl.
What is the InChIKey of N-methyl-N-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride?
The InChIKey is QDBGMCVGWIYCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2O2S.ClH/c1-14(2)7-10-22(3)16-8-11-23(12-9-16)26(24,25)17-6-4-5-15(13-17)18(19,20)21;/h4-6,13-14,16H,7-12H2,1-3H3;1H.
What are the key properties of N-methyl-N-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride?
N-methyl-N-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride has a molecular weight of 428.95 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 6602880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).