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

C30H33ClF3NO — CID 52918009

IUPAC1-[4,4-bis(3-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCc1cccc(C(CCCN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2cccc(C)c2)c1
InChIInChI=1S/C30H33ClF3NO/c1-21-6-3-8-23(18-21)26(24-9-4-7-22(2)19-24)10-5-15-35-16-13-29(36,14-17-35)25-11-12-28(31)27(20-25)30(32,33)34/h3-4,6-9,11-12,18-20,26,36H,5,10,13-17H2,1-2H3
InChIKeyQKSMSEUBLLZXND-UHFFFAOYSA-N
MW516.05 g/mol
LogP7.87
Rot. Bonds7

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

1-[4,4-bis(3-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 52918009) has the molecular formula C30H33ClF3NO and a molecular weight of 516.05 g/mol. Its IUPAC name is 1-[4,4-bis(3-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4,4-bis(3-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID52918009
Molecular FormulaC30H33ClF3NO
Molecular Weight516.05 g/mol
Exact Mass515.22
IUPAC Name1-[4,4-bis(3-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCc1cccc(C(CCCN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2cccc(C)c2)c1
InChIInChI=1S/C30H33ClF3NO/c1-21-6-3-8-23(18-21)26(24-9-4-7-22(2)19-24)10-5-15-35-16-13-29(36,14-17-35)25-11-12-28(31)27(20-25)30(32,33)34/h3-4,6-9,11-12,18-20,26,36H,5,10,13-17H2,1-2H3
InChIKeyQKSMSEUBLLZXND-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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Related Compounds

1-[4,4-bis(4-methoxyphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 53322618
acetic acid;1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 131885739
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-ethylpiperidin-4-ol
CID 11716504
4-(4-chlorophenyl)-1-[4-(4-methylphenyl)-4-phenylbutyl]piperidin-4-ol
CID 11648468
3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile
CID 164667372
N-[2-(3-chlorophenyl)-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-N-methylbenzenesulfonamide;hydrochloride
CID 23285332
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-ol
CID 58589153
1-benzhydryl-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylpiperidin-1-ium-4-ol
CID 57173958
4-(4-chlorophenyl)-1-[4-(4-methoxyphenyl)-4-phenylbutyl]piperidin-4-ol
CID 11705066
1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 3579993
1-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 45268977
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]piperidin-4-ol
CID 21449416

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(3-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-[4,4-bis(3-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol (CID 52918009) is 1-[4,4-bis(3-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[4,4-bis(3-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-[4,4-bis(3-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol is Cc1cccc(C(CCCN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2cccc(C)c2)c1.
What is the InChIKey of 1-[4,4-bis(3-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is QKSMSEUBLLZXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3NO/c1-21-6-3-8-23(18-21)26(24-9-4-7-22(2)19-24)10-5-15-35-16-13-29(36,14-17-35)25-11-12-28(31)27(20-25)30(32,33)34/h3-4,6-9,11-12,18-20,26,36H,5,10,13-17H2,1-2H3.
What are the key properties of 1-[4,4-bis(3-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
1-[4,4-bis(3-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(3-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 52918009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).