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

C30H33ClF3NO3 — CID 53322618

IUPAC1-[4,4-bis(4-methoxyphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCOc1ccc(C(CCCN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H33ClF3NO3/c1-37-24-10-5-21(6-11-24)26(22-7-12-25(38-2)13-8-22)4-3-17-35-18-15-29(36,16-19-35)23-9-14-28(31)27(20-23)30(32,33)34/h5-14,20,26,36H,3-4,15-19H2,1-2H3
InChIKeyDMSKRZFAFYJXTC-UHFFFAOYSA-N
MW548.05 g/mol
LogP7.27
Rot. Bonds9

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

1-[4,4-bis(4-methoxyphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 53322618) has the molecular formula C30H33ClF3NO3 and a molecular weight of 548.05 g/mol. Its IUPAC name is 1-[4,4-bis(4-methoxyphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4,4-bis(4-methoxyphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID53322618
Molecular FormulaC30H33ClF3NO3
Molecular Weight548.05 g/mol
Exact Mass547.21
IUPAC Name1-[4,4-bis(4-methoxyphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCOc1ccc(C(CCCN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H33ClF3NO3/c1-37-24-10-5-21(6-11-24)26(22-7-12-25(38-2)13-8-22)4-3-17-35-18-15-29(36,16-19-35)23-9-14-28(31)27(20-23)30(32,33)34/h5-14,20,26,36H,3-4,15-19H2,1-2H3
InChIKeyDMSKRZFAFYJXTC-UHFFFAOYSA-N
XLogP7.27
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.05
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

acetic acid;1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 131885739
1-[4,4-bis(3-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 52918009
4-(4-chlorophenyl)-1-[4-(4-methoxyphenyl)-4-phenylbutyl]piperidin-4-ol
CID 11705066
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 162639555
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-ethylpiperidin-4-ol
CID 11716504
3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile
CID 164667372
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-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol
CID 56664244
4-(4-chlorophenyl)-1-[4-(4-methylphenyl)-4-phenylbutyl]piperidin-4-ol
CID 11648468
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-ol
CID 58589153
1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-4-(4-methoxyphenyl)piperidin-4-ol
CID 51501484

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-methoxyphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-[4,4-bis(4-methoxyphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol (CID 53322618) is 1-[4,4-bis(4-methoxyphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[4,4-bis(4-methoxyphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-[4,4-bis(4-methoxyphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol is COc1ccc(C(CCCN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[4,4-bis(4-methoxyphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is DMSKRZFAFYJXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3NO3/c1-37-24-10-5-21(6-11-24)26(22-7-12-25(38-2)13-8-22)4-3-17-35-18-15-29(36,16-19-35)23-9-14-28(31)27(20-23)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-methoxyphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
1-[4,4-bis(4-methoxyphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 548.05 g/mol, XLogP of 7.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(4-methoxyphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 53322618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).