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

C30H27ClF9NO — CID 52917989

IUPAC1-[4,4-bis[4-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESOC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H27ClF9NO/c31-26-12-11-23(18-25(26)30(38,39)40)27(42)13-16-41(17-14-27)15-1-2-24(19-3-7-21(8-4-19)28(32,33)34)20-5-9-22(10-6-20)29(35,36)37/h3-12,18,24,42H,1-2,13-17H2
InChIKeyHLPWMTISEUVPEJ-UHFFFAOYSA-N
MW623.99 g/mol
LogP9.29
Rot. Bonds7

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

1-[4,4-bis[4-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 52917989) has the molecular formula C30H27ClF9NO and a molecular weight of 623.99 g/mol. Its IUPAC name is 1-[4,4-bis[4-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4,4-bis[4-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID52917989
Molecular FormulaC30H27ClF9NO
Molecular Weight623.99 g/mol
Exact Mass623.16
IUPAC Name1-[4,4-bis[4-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESOC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H27ClF9NO/c31-26-12-11-23(18-25(26)30(38,39)40)27(42)13-16-41(17-14-27)15-1-2-24(19-3-7-21(8-4-19)28(32,33)34)20-5-9-22(10-6-20)29(35,36)37/h3-12,18,24,42H,1-2,13-17H2
InChIKeyHLPWMTISEUVPEJ-UHFFFAOYSA-N
XLogP9.29
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.99
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

Penfluridol
CID 33630
1-(3,3-Diphenyl-propyl)-4-(3-trifluoromethyl-phenyl)-piperidin-4-ol
CID 11743914
4-(4-Chloro-3-(trifluoromethyl)phenyl)piperidin-4-ol
CID 89107
1-Benzhydryl-4-(4-chlorophenyl)piperidin-4-ol
CID 10091033
2-(4-Chlorophenyl)-3-phenyl-4-piperidin-1-ylbutan-2-ol;hydrochloride
CID 45489280
4-[4-Chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]piperidin-4-ol
CID 70685046
4-(4-Chlorophenyl)-4-hydroxy-alpha,alpha-diphenyl-1-piperidinebutanenitrile
CID 9845614
5-(4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl)-2,2-diphenylpentanenitrile
CID 9889700
1-((2-Chlorophenyl)(phenyl)methyl)-4-phenylpiperidin-4-ol
CID 9951673
2-(2-Chloro-phenyl)-5-[4-(4-chloro-phenyl)-4-hydroxy-piperidin-1-yl]-pentanenitrile
CID 10501338
6-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2,2-diphenyl-hexanenitrile
CID 10575889
5-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2-(2-fluoro-phenyl)-pentanenitrile
CID 10596333

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis[4-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-[4,4-bis[4-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol (CID 52917989) is 1-[4,4-bis[4-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[4,4-bis[4-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-[4,4-bis[4-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol is OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[4,4-bis[4-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is HLPWMTISEUVPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF9NO/c31-26-12-11-23(18-25(26)30(38,39)40)27(42)13-16-41(17-14-27)15-1-2-24(19-3-7-21(8-4-19)28(32,33)34)20-5-9-22(10-6-20)29(35,36)37/h3-12,18,24,42H,1-2,13-17H2.
What are the key properties of 1-[4,4-bis[4-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
1-[4,4-bis[4-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 623.99 g/mol, XLogP of 9.29, 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-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 52917989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).