4-(5-hydroxy-1-methyl-3-phenylpiperidin-3-yl)-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-one

C25H30F3NO3S — CID 91365773

IUPAC4-(5-hydroxy-1-methyl-3-phenylpiperidin-3-yl)-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-one
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)CCCC1(c2ccccc2)CC(O)CN(C)C1
InChIInChI=1S/C25H30F3NO3S/c1-29-15-19(30)14-24(16-29,17-8-5-4-6-9-17)11-7-10-20(31)23-21(32-2)12-18(25(26,27)28)13-22(23)33-3/h4-6,8-9,12-13,19,30H,7,10-11,14-16H2,1-3H3
InChIKeyQCRKWLYIFZWZQX-UHFFFAOYSA-N
MW481.58 g/mol
LogP5.42
Rot. Bonds8

About 4-(5-hydroxy-1-methyl-3-phenylpiperidin-3-yl)-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-one

4-(5-hydroxy-1-methyl-3-phenylpiperidin-3-yl)-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 91365773) has the molecular formula C25H30F3NO3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 4-(5-hydroxy-1-methyl-3-phenylpiperidin-3-yl)-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name4-(5-hydroxy-1-methyl-3-phenylpiperidin-3-yl)-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID91365773
Molecular FormulaC25H30F3NO3S
Molecular Weight481.58 g/mol
Exact Mass481.19
IUPAC Name4-(5-hydroxy-1-methyl-3-phenylpiperidin-3-yl)-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-one
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)CCCC1(c2ccccc2)CC(O)CN(C)C1
InChIInChI=1S/C25H30F3NO3S/c1-29-15-19(30)14-24(16-29,17-8-5-4-6-9-17)11-7-10-20(31)23-21(32-2)12-18(25(26,27)28)13-22(23)33-3/h4-6,8-9,12-13,19,30H,7,10-11,14-16H2,1-3H3
InChIKeyQCRKWLYIFZWZQX-UHFFFAOYSA-N
XLogP5.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(5-hydroxy-1-methyl-3-phenylpiperidin-3-yl)-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)-N-[(3S)-1,5,5-trimethyl-3-phenylpiperidin-3-yl]benzamide
CID 46849257
2-methoxy-N-[(3R)-1-methyl-3-phenylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 46850264
1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-4-(5-methoxy-1-methyl-3-phenylpiperidin-3-yl)butan-1-one
CID 91575017
2-methoxy-6-methylsulfanyl-N-[(1R)-1-phenyl-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]-4-(trifluoromethyl)benzamide
CID 54767266
2-[(1S,2S)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone;2-[(1R,2R)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone
CID 162072307
N-[3-(3,4-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 46848417
N-[[1-(dimethylamino)cyclobutyl]-phenylmethyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 46179331
2-methoxy-6-methylsulfanyl-N-[1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-yl]-4-(trifluoromethyl)benzamide;1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-amine
CID 159269342
2-ethyl-6-methoxy-N-(8-methyl-2-phenyl-8-azabicyclo[3.2.1]octan-2-yl)-4-(trifluoromethyl)benzamide
CID 54767779
2-methoxy-N-[3-(4-methoxyphenyl)-1-methylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide;3-(4-methoxyphenyl)-1-methylpiperidin-3-amine
CID 160706531
2-methoxy-6-methyl-N-[(1S,2S,5S)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octan-2-yl]-4-(trifluoromethyl)benzamide
CID 54767607
N-[(3R)-3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 46849106

Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxy-1-methyl-3-phenylpiperidin-3-yl)-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 4-(5-hydroxy-1-methyl-3-phenylpiperidin-3-yl)-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-one (CID 91365773) is 4-(5-hydroxy-1-methyl-3-phenylpiperidin-3-yl)-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 4-(5-hydroxy-1-methyl-3-phenylpiperidin-3-yl)-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 4-(5-hydroxy-1-methyl-3-phenylpiperidin-3-yl)-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-one is COc1cc(C(F)(F)F)cc(SC)c1C(=O)CCCC1(c2ccccc2)CC(O)CN(C)C1.
What is the InChIKey of 4-(5-hydroxy-1-methyl-3-phenylpiperidin-3-yl)-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is QCRKWLYIFZWZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO3S/c1-29-15-19(30)14-24(16-29,17-8-5-4-6-9-17)11-7-10-20(31)23-21(32-2)12-18(25(26,27)28)13-22(23)33-3/h4-6,8-9,12-13,19,30H,7,10-11,14-16H2,1-3H3.
What are the key properties of 4-(5-hydroxy-1-methyl-3-phenylpiperidin-3-yl)-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-one?
4-(5-hydroxy-1-methyl-3-phenylpiperidin-3-yl)-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 481.58 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxy-1-methyl-3-phenylpiperidin-3-yl)-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 91365773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).