4-(4-chlorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butan-1-one

C24H27ClF3NO2 — CID 42240494

IUPAC4-(4-chlorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butan-1-one
SMILESO=C(CCCc1ccc(Cl)cc1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H27ClF3NO2/c25-21-9-7-18(8-10-21)3-2-6-22(31)29-13-11-23(17-30,12-14-29)16-19-4-1-5-20(15-19)24(26,27)28/h1,4-5,7-10,15,30H,2-3,6,11-14,16-17H2
InChIKeyOXMFFHZHUAAXTA-UHFFFAOYSA-N
MW453.93 g/mol
LogP5.53
Rot. Bonds7

About 4-(4-chlorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butan-1-one

4-(4-chlorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butan-1-one (PubChem CID 42240494) has the molecular formula C24H27ClF3NO2 and a molecular weight of 453.93 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butan-1-one
PubChem CID42240494
Molecular FormulaC24H27ClF3NO2
Molecular Weight453.93 g/mol
Exact Mass453.17
IUPAC Name4-(4-chlorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butan-1-one
SMILESO=C(CCCc1ccc(Cl)cc1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H27ClF3NO2/c25-21-9-7-18(8-10-21)3-2-6-22(31)29-13-11-23(17-30,12-14-29)16-19-4-1-5-20(15-19)24(26,27)28/h1,4-5,7-10,15,30H,2-3,6,11-14,16-17H2
InChIKeyOXMFFHZHUAAXTA-UHFFFAOYSA-N
XLogP5.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(4-chlorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

[4-(2-Chlorobenzyl)-1-(cyclopentylcarbonyl)piperidin-4-yl]methanol
CID 16188327
[4-(4-Chlorobenzyl)-1-(cyclohex-3-en-1-ylcarbonyl)piperidin-4-yl]methanol
CID 16190235
[4-(2-Chlorobenzyl)-1-(spiro[2.4]hept-1-ylcarbonyl)piperidin-4-yl]methanol
CID 16192011
[4-(2-Chlorobenzyl)-1-(cyclohexylcarbonyl)piperidin-4-yl]methanol
CID 16192420
4-(4-chlorophenyl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-4-carboxamide
CID 134787709
[4-(4-Chlorophenyl)oxan-4-yl]-(4-fluoropiperidin-1-yl)methanone
CID 134788722
{1-[3-(4-Chlorophenyl)-3-phenylpropanoyl]-4-piperidinyl}methanol
CID 45187522
[4-(4-Chlorophenyl)oxan-4-yl]-(4-phenylpiperidin-1-yl)methanone
CID 134790631
(4-Benzylpiperidin-1-yl)-[4-(4-chlorophenyl)oxan-4-yl]methanone
CID 134791419
{1-(Cyclopentylacetyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol
CID 25280363
{1-[(2,3-Difluorophenyl)acetyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol
CID 26391292
{1-(Cyclohexylacetyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol
CID 42194609

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-chlorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butan-1-one (CID 42240494) is 4-(4-chlorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-chlorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-chlorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butan-1-one is O=C(CCCc1ccc(Cl)cc1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butan-1-one?
The InChIKey is OXMFFHZHUAAXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3NO2/c25-21-9-7-18(8-10-21)3-2-6-22(31)29-13-11-23(17-30,12-14-29)16-19-4-1-5-20(15-19)24(26,27)28/h1,4-5,7-10,15,30H,2-3,6,11-14,16-17H2.
What are the key properties of 4-(4-chlorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butan-1-one?
4-(4-chlorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butan-1-one has a molecular weight of 453.93 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 42240494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).