4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenyl-1-piperidin-1-ylbutan-1-one;hydrochloride

C33H38ClF3N2O2 — CID 161469117

IUPAC4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenyl-1-piperidin-1-ylbutan-1-one;hydrochloride
SMILESCl.O=C(N1CCCCC1)C(CCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37F3N2O2.ClH/c34-33(35,36)29-16-10-15-28(25-29)31(40)17-22-37(23-18-31)24-19-32(26-11-4-1-5-12-26,27-13-6-2-7-14-27)30(39)38-20-8-3-9-21-38;/h1-2,4-7,10-16,25,40H,3,8-9,17-24H2;1H
InChIKeyWCVJNRHTDDBNBH-UHFFFAOYSA-N
MW587.13 g/mol
LogP6.80
Rot. Bonds7

About 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenyl-1-piperidin-1-ylbutan-1-one;hydrochloride

4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenyl-1-piperidin-1-ylbutan-1-one;hydrochloride (PubChem CID 161469117) has the molecular formula C33H38ClF3N2O2 and a molecular weight of 587.13 g/mol. Its IUPAC name is 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenyl-1-piperidin-1-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenyl-1-piperidin-1-ylbutan-1-one;hydrochloride
PubChem CID161469117
Molecular FormulaC33H38ClF3N2O2
Molecular Weight587.13 g/mol
Exact Mass586.26
IUPAC Name4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenyl-1-piperidin-1-ylbutan-1-one;hydrochloride
SMILESCl.O=C(N1CCCCC1)C(CCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37F3N2O2.ClH/c34-33(35,36)29-16-10-15-28(25-29)31(40)17-22-37(23-18-31)24-19-32(26-11-4-1-5-12-26,27-13-6-2-7-14-27)30(39)38-20-8-3-9-21-38;/h1-2,4-7,10-16,25,40H,3,8-9,17-24H2;1H
InChIKeyWCVJNRHTDDBNBH-UHFFFAOYSA-N
XLogP6.80
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.13
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenyl-1-piperidin-1-ylbutan-1-one;hydrochloride?
The IUPAC name of 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenyl-1-piperidin-1-ylbutan-1-one;hydrochloride (CID 161469117) is 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenyl-1-piperidin-1-ylbutan-1-one;hydrochloride.
What is the SMILES notation for 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenyl-1-piperidin-1-ylbutan-1-one;hydrochloride?
The canonical SMILES for 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenyl-1-piperidin-1-ylbutan-1-one;hydrochloride is Cl.O=C(N1CCCCC1)C(CCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenyl-1-piperidin-1-ylbutan-1-one;hydrochloride?
The InChIKey is WCVJNRHTDDBNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N2O2.ClH/c34-33(35,36)29-16-10-15-28(25-29)31(40)17-22-37(23-18-31)24-19-32(26-11-4-1-5-12-26,27-13-6-2-7-14-27)30(39)38-20-8-3-9-21-38;/h1-2,4-7,10-16,25,40H,3,8-9,17-24H2;1H.
What are the key properties of 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenyl-1-piperidin-1-ylbutan-1-one;hydrochloride?
4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenyl-1-piperidin-1-ylbutan-1-one;hydrochloride has a molecular weight of 587.13 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenyl-1-piperidin-1-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 161469117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).