(2S)-2-amino-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride

C17H24ClF3N2O2S — CID 154894770

IUPAC(2S)-2-amino-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCSCC[C@H](N)C(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C17H23F3N2O2S.ClH/c1-25-10-5-14(21)15(23)22-8-6-16(24,7-9-22)12-3-2-4-13(11-12)17(18,19)20;/h2-4,11,14,24H,5-10,21H2,1H3;1H/t14-;/m0./s1
InChIKeyZLLQXJWFNVVPJP-UQKRIMTDSA-N
MW412.91 g/mol
LogP3.02
Rot. Bonds5

About (2S)-2-amino-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride

(2S)-2-amino-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride (PubChem CID 154894770) has the molecular formula C17H24ClF3N2O2S and a molecular weight of 412.91 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
PubChem CID154894770
Molecular FormulaC17H24ClF3N2O2S
Molecular Weight412.91 g/mol
Exact Mass412.12
IUPAC Name(2S)-2-amino-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCSCC[C@H](N)C(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C17H23F3N2O2S.ClH/c1-25-10-5-14(21)15(23)22-8-6-16(24,7-9-22)12-3-2-4-13(11-12)17(18,19)20;/h2-4,11,14,24H,5-10,21H2,1H3;1H/t14-;/m0./s1
InChIKeyZLLQXJWFNVVPJP-UQKRIMTDSA-N
XLogP3.02
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-hydroxy-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-methylbutan-1-one
CID 95873840
(2S)-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 95897796
1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 56901291
1-ethyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 55116078
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;hydroiodide
CID 171929292
(2-fluorophenyl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 56912424
(2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 124595801
(2S)-2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 119315111
2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride
CID 119033267
[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 56904857
(1-ethylpyrazol-4-yl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 56910663
(2R)-2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104906806

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride (CID 154894770) is (2S)-2-amino-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride is CSCC[C@H](N)C(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
The InChIKey is ZLLQXJWFNVVPJP-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H23F3N2O2S.ClH/c1-25-10-5-14(21)15(23)22-8-6-16(24,7-9-22)12-3-2-4-13(11-12)17(18,19)20;/h2-4,11,14,24H,5-10,21H2,1H3;1H/t14-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
(2S)-2-amino-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride has a molecular weight of 412.91 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride is sourced from PubChem (CID 154894770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).