1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-sulfanylpropan-1-one

C15H17ClF3NO2S — CID 70789290

IUPAC1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-sulfanylpropan-1-one
SMILESO=C(CCS)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17ClF3NO2S/c16-12-2-1-10(9-11(12)15(17,18)19)14(22)4-6-20(7-5-14)13(21)3-8-23/h1-2,9,22-23H,3-8H2
InChIKeySTKPEUISNQZVRV-UHFFFAOYSA-N
MW367.82 g/mol
LogP3.49
Rot. Bonds3

About 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-sulfanylpropan-1-one

1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-sulfanylpropan-1-one (PubChem CID 70789290) has the molecular formula C15H17ClF3NO2S and a molecular weight of 367.82 g/mol. Its IUPAC name is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-sulfanylpropan-1-one
PubChem CID70789290
Molecular FormulaC15H17ClF3NO2S
Molecular Weight367.82 g/mol
Exact Mass367.06
IUPAC Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-sulfanylpropan-1-one
SMILESO=C(CCS)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17ClF3NO2S/c16-12-2-1-10(9-11(12)15(17,18)19)14(22)4-6-20(7-5-14)13(21)3-8-23/h1-2,9,22-23H,3-8H2
InChIKeySTKPEUISNQZVRV-UHFFFAOYSA-N
XLogP3.49
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.82
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-Chloro-3-trifluoromethyl-phenyl)-1-cyclooctylmethyl-piperidin-4-ol
CID 44339576
1-[4-[4-Chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one
CID 90667461
3-[2-(Dimethylamino)ethyldisulfanyl]-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
CID 168011307
1-[4-[4-Chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-4,4-bis(4-fluorophenyl)butan-1-one
CID 53318979
1-[4-[4-Chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]ethanone
CID 142080031
1-[4-Hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-sulfanylpropan-1-one
CID 168007512
Methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 134990265
3-[4-[4-Chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile
CID 164667372
2-[2-[4-[4-Chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 6736535
[4-(2-Chlorophenyl)-4-hydroxypiperidin-1-yl]-cyclopent-3-en-1-ylmethanone
CID 99836254
Ethyl 4-(4-chloro-3-(trifluoromethyl)phenyl)-4-hydroxypiperidine-1-carboxylate
CID 89106
(2S,3R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]-5-methyl-2-propylhexanamide
CID 10195576

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-sulfanylpropan-1-one?
The IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-sulfanylpropan-1-one (CID 70789290) is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-sulfanylpropan-1-one?
The canonical SMILES for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-sulfanylpropan-1-one is O=C(CCS)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-sulfanylpropan-1-one?
The InChIKey is STKPEUISNQZVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3NO2S/c16-12-2-1-10(9-11(12)15(17,18)19)14(22)4-6-20(7-5-14)13(21)3-8-23/h1-2,9,22-23H,3-8H2.
What are the key properties of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-sulfanylpropan-1-one?
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-sulfanylpropan-1-one has a molecular weight of 367.82 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-sulfanylpropan-1-one is sourced from PubChem (CID 70789290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).