1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride

C22H24ClF4NO2 — CID 11647992

IUPAC1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride
SMILESCl.O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H23F4NO2.ClH/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26;/h1,3-4,6-9,15,29H,2,5,10-14H2;1H
InChIKeyVYGQXRZAHIZHQV-UHFFFAOYSA-N
MW445.88 g/mol
LogP5.21
Rot. Bonds6

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

1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 11647992) has the molecular formula C22H24ClF4NO2 and a molecular weight of 445.88 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride
PubChem CID11647992
Molecular FormulaC22H24ClF4NO2
Molecular Weight445.88 g/mol
Exact Mass445.14
IUPAC Name1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride
SMILESCl.O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H23F4NO2.ClH/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26;/h1,3-4,6-9,15,29H,2,5,10-14H2;1H
InChIKeyVYGQXRZAHIZHQV-UHFFFAOYSA-N
XLogP5.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.88
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride (CID 11647992) is 1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride is Cl.O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is VYGQXRZAHIZHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4NO2.ClH/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26;/h1,3-4,6-9,15,29H,2,5,10-14H2;1H.
What are the key properties of 1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride?
1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 445.88 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 11647992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).