1-(4-chloro-2-methylphenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one

C23H25ClF3NO2 — CID 20560278

IUPAC1-(4-chloro-2-methylphenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one
SMILESCc1cc(Cl)ccc1C(=O)CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H25ClF3NO2/c1-16-14-19(24)7-8-20(16)21(29)6-3-11-28-12-9-22(30,10-13-28)17-4-2-5-18(15-17)23(25,26)27/h2,4-5,7-8,14-15,30H,3,6,9-13H2,1H3
InChIKeyPZZJHIWQTHOSLT-UHFFFAOYSA-N
MW439.91 g/mol
LogP5.61
Rot. Bonds6

About 1-(4-chloro-2-methylphenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one

1-(4-chloro-2-methylphenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one (PubChem CID 20560278) has the molecular formula C23H25ClF3NO2 and a molecular weight of 439.91 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one
PubChem CID20560278
Molecular FormulaC23H25ClF3NO2
Molecular Weight439.91 g/mol
Exact Mass439.15
IUPAC Name1-(4-chloro-2-methylphenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one
SMILESCc1cc(Cl)ccc1C(=O)CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H25ClF3NO2/c1-16-14-19(24)7-8-20(16)21(29)6-3-11-28-12-9-22(30,10-13-28)17-4-2-5-18(15-17)23(25,26)27/h2,4-5,7-8,14-15,30H,3,6,9-13H2,1H3
InChIKeyPZZJHIWQTHOSLT-UHFFFAOYSA-N
XLogP5.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.91
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one (CID 20560278) is 1-(4-chloro-2-methylphenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one is Cc1cc(Cl)ccc1C(=O)CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one?
The InChIKey is PZZJHIWQTHOSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3NO2/c1-16-14-19(24)7-8-20(16)21(29)6-3-11-28-12-9-22(30,10-13-28)17-4-2-5-18(15-17)23(25,26)27/h2,4-5,7-8,14-15,30H,3,6,9-13H2,1H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one?
1-(4-chloro-2-methylphenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one has a molecular weight of 439.91 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 20560278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).