1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-4,4-bis(4-fluorophenyl)butan-1-one

C28H25ClF5NO2 — CID 53318979

IUPAC1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-4,4-bis(4-fluorophenyl)butan-1-one
SMILESO=C(CCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H25ClF5NO2/c29-25-11-5-20(17-24(25)28(32,33)34)27(37)13-15-35(16-14-27)26(36)12-10-23(18-1-6-21(30)7-2-18)19-3-8-22(31)9-4-19/h1-9,11,17,23,37H,10,12-16H2
InChIKeyALPNZXDEKVPHTG-UHFFFAOYSA-N
MW537.96 g/mol
LogP7.06
Rot. Bonds6

About 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-4,4-bis(4-fluorophenyl)butan-1-one

1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-4,4-bis(4-fluorophenyl)butan-1-one (PubChem CID 53318979) has the molecular formula C28H25ClF5NO2 and a molecular weight of 537.96 g/mol. Its IUPAC name is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-4,4-bis(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-4,4-bis(4-fluorophenyl)butan-1-one
PubChem CID53318979
Molecular FormulaC28H25ClF5NO2
Molecular Weight537.96 g/mol
Exact Mass537.15
IUPAC Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-4,4-bis(4-fluorophenyl)butan-1-one
SMILESO=C(CCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H25ClF5NO2/c29-25-11-5-20(17-24(25)28(32,33)34)27(37)13-15-35(16-14-27)26(36)12-10-23(18-1-6-21(30)7-2-18)19-3-8-22(31)9-4-19/h1-9,11,17,23,37H,10,12-16H2
InChIKeyALPNZXDEKVPHTG-UHFFFAOYSA-N
XLogP7.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.96
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Loperamide
CID 3955
Penfluridol
CID 33630
Loperamide Hydrochloride
CID 71420
Fluperamide
CID 131534
Seperidol
CID 25293
N-Didesmethyl Loperamide
CID 25129795
4-[4-(4-Chloro-3-trifluoromethyl-phenyl)-4-hydroxy-piperidin-1-yl]-2,2-diphenyl-butyric acid methyl ester
CID 44395286
[4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl]-cyclohexylmethanone
CID 2809533
1-(4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 21559988
((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)((3S,4R,5R)-4-(4-chlorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl)methanone
CID 46885711
((3S,4R,5R)-4-(4-chlorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl)((3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl)methanone
CID 46885862
((3S,4R,5R)-4-(4-chlorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl)((3S,4R)-4-(2,4-difluorophenyl)-1-isopropylpyrrolidin-3-yl)methanone
CID 46885973

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-4,4-bis(4-fluorophenyl)butan-1-one?
The IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-4,4-bis(4-fluorophenyl)butan-1-one (CID 53318979) is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-4,4-bis(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-4,4-bis(4-fluorophenyl)butan-1-one?
The canonical SMILES for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-4,4-bis(4-fluorophenyl)butan-1-one is O=C(CCC(c1ccc(F)cc1)c1ccc(F)cc1)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]-4,4-bis(4-fluorophenyl)butan-1-one?
The InChIKey is ALPNZXDEKVPHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF5NO2/c29-25-11-5-20(17-24(25)28(32,33)34)27(37)13-15-35(16-14-27)26(36)12-10-23(18-1-6-21(30)7-2-18)19-3-8-22(31)9-4-19/h1-9,11,17,23,37H,10,12-16H2.
What are the key properties of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-4,4-bis(4-fluorophenyl)butan-1-one?
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-4,4-bis(4-fluorophenyl)butan-1-one has a molecular weight of 537.96 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-4,4-bis(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 53318979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).