1-[4-(dimethylamino)phenyl]-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one

C24H29F3N2O2 — CID 154370321

IUPAC1-[4-(dimethylamino)phenyl]-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one
SMILESCN(C)c1ccc(C(=O)CCCN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C24H29F3N2O2/c1-28(2)21-10-8-18(9-11-21)22(30)7-4-14-29-15-12-23(31,13-16-29)19-5-3-6-20(17-19)24(25,26)27/h3,5-6,8-11,17,31H,4,7,12-16H2,1-2H3
InChIKeyPSALYHYUQSTRBW-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.72
Rot. Bonds7

About 1-[4-(dimethylamino)phenyl]-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one

1-[4-(dimethylamino)phenyl]-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one (PubChem CID 154370321) has the molecular formula C24H29F3N2O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one
PubChem CID154370321
Molecular FormulaC24H29F3N2O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name1-[4-(dimethylamino)phenyl]-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one
SMILESCN(C)c1ccc(C(=O)CCCN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C24H29F3N2O2/c1-28(2)21-10-8-18(9-11-21)22(30)7-4-14-29-15-12-23(31,13-16-29)19-5-3-6-20(17-19)24(25,26)27/h3,5-6,8-11,17,31H,4,7,12-16H2,1-2H3
InChIKeyPSALYHYUQSTRBW-UHFFFAOYSA-N
XLogP4.72
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 69461359
1-(4-chloro-2-methylphenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one
CID 20560278
1-ethyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 55116078
1-(4-fluorophenyl)-4-[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]butan-1-one
CID 67760392
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
N-(2,6-dimethylphenyl)-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propanamide
CID 171986071
1-(4-fluorophenyl)-4-[4-hydroxy-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]butan-1-one
CID 21299445
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;hydroiodide
CID 171929292
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
CID 87947316
4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155511820
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 2448
8-[4-(4-fluorophenyl)-4-oxobutyl]-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;iodomethane;hydrochloride
CID 70551099

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one (CID 154370321) is 1-[4-(dimethylamino)phenyl]-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one is CN(C)c1ccc(C(=O)CCCN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one?
The InChIKey is PSALYHYUQSTRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O2/c1-28(2)21-10-8-18(9-11-21)22(30)7-4-14-29-15-12-23(31,13-16-29)19-5-3-6-20(17-19)24(25,26)27/h3,5-6,8-11,17,31H,4,7,12-16H2,1-2H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one?
1-[4-(dimethylamino)phenyl]-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one has a molecular weight of 434.50 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 154370321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).