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

C16H22ClF3N2O2S — CID 119987428

IUPACN-(cyclopropylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
SMILESCl.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C16H21F3N2O2S.ClH/c17-16(18,19)13-2-1-3-15(10-13)24(22,23)21-8-6-14(7-9-21)20-11-12-4-5-12;/h1-3,10,12,14,20H,4-9,11H2;1H
InChIKeyXFKAEDCCEPPXTA-UHFFFAOYSA-N
MW398.88 g/mol
LogP3.28
Rot. Bonds5

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

N-(cyclopropylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride (PubChem CID 119987428) has the molecular formula C16H22ClF3N2O2S and a molecular weight of 398.88 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
PubChem CID119987428
Molecular FormulaC16H22ClF3N2O2S
Molecular Weight398.88 g/mol
Exact Mass398.10
IUPAC NameN-(cyclopropylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
SMILESCl.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C16H21F3N2O2S.ClH/c17-16(18,19)13-2-1-3-15(10-13)24(22,23)21-8-6-14(7-9-21)20-11-12-4-5-12;/h1-3,10,12,14,20H,4-9,11H2;1H
InChIKeyXFKAEDCCEPPXTA-UHFFFAOYSA-N
XLogP3.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclopropylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119987824
1-(3-bromophenyl)sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 119987758
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine
CID 119987431
N-(cyclopropylmethyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine
CID 119987410
N-(cyclopropylmethyl)-1-(3-propan-2-ylphenyl)sulfonylpiperidin-4-amine
CID 119987730
N-(cyclopropylmethyl)-1-naphthalen-2-ylsulfonylpiperidin-4-amine;hydrochloride
CID 119987587
1-cyclohexyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 25069817
1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 141202562
N-(cyclopropylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperidin-4-amine
CID 119987914
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
CID 115745003
N-(cyclopropylmethyl)-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-amine
CID 119987863
1-(piperidin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride
CID 119929378

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride?
The IUPAC name of N-(cyclopropylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride (CID 119987428) is N-(cyclopropylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for N-(cyclopropylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride?
The canonical SMILES for N-(cyclopropylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride is Cl.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(NCC2CC2)CC1.
What is the InChIKey of N-(cyclopropylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride?
The InChIKey is XFKAEDCCEPPXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2S.ClH/c17-16(18,19)13-2-1-3-15(10-13)24(22,23)21-8-6-14(7-9-21)20-11-12-4-5-12;/h1-3,10,12,14,20H,4-9,11H2;1H.
What are the key properties of N-(cyclopropylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride?
N-(cyclopropylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride has a molecular weight of 398.88 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 119987428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).