1-[4,4-bis(4-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol

C30H33ClF3NO — CID 53322617

IUPAC1-[4,4-bis(4-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCc1ccc(C(CCCN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H33ClF3NO/c1-21-5-9-23(10-6-21)26(24-11-7-22(2)8-12-24)4-3-17-35-18-15-29(36,16-19-35)25-13-14-28(31)27(20-25)30(32,33)34/h5-14,20,26,36H,3-4,15-19H2,1-2H3
InChIKeyABUFKTCKXYEFDP-UHFFFAOYSA-N
MW516.05 g/mol
LogP7.87
Rot. Bonds7

About 1-[4,4-bis(4-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol

1-[4,4-bis(4-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 53322617) has the molecular formula C30H33ClF3NO and a molecular weight of 516.05 g/mol. Its IUPAC name is 1-[4,4-bis(4-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4,4-bis(4-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID53322617
Molecular FormulaC30H33ClF3NO
Molecular Weight516.05 g/mol
Exact Mass515.22
IUPAC Name1-[4,4-bis(4-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCc1ccc(C(CCCN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H33ClF3NO/c1-21-5-9-23(10-6-21)26(24-11-7-22(2)8-12-24)4-3-17-35-18-15-29(36,16-19-35)25-13-14-28(31)27(20-25)30(32,33)34/h5-14,20,26,36H,3-4,15-19H2,1-2H3
InChIKeyABUFKTCKXYEFDP-UHFFFAOYSA-N
XLogP7.87
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.05
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-[4,4-bis(4-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol (CID 53322617) is 1-[4,4-bis(4-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[4,4-bis(4-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-[4,4-bis(4-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol is Cc1ccc(C(CCCN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[4,4-bis(4-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is ABUFKTCKXYEFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3NO/c1-21-5-9-23(10-6-21)26(24-11-7-22(2)8-12-24)4-3-17-35-18-15-29(36,16-19-35)25-13-14-28(31)27(20-25)30(32,33)34/h5-14,20,26,36H,3-4,15-19H2,1-2H3.
What are the key properties of 1-[4,4-bis(4-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
1-[4,4-bis(4-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 516.05 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(4-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 53322617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).