1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]-4-(4-chlorophenyl)piperidin-4-ol

C30H42ClNOS — CID 59545212

IUPAC1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]-4-(4-chlorophenyl)piperidin-4-ol
SMILESCC(C)(C)SCC1CCC(CCc2ccc(N3CCC(O)(c4ccc(Cl)cc4)CC3)cc2)CC1
InChIInChI=1S/C30H42ClNOS/c1-29(2,3)34-22-25-8-6-23(7-9-25)4-5-24-10-16-28(17-11-24)32-20-18-30(33,19-21-32)26-12-14-27(31)15-13-26/h10-17,23,25,33H,4-9,18-22H2,1-3H3
InChIKeyJMXUXBHFAJFYIS-UHFFFAOYSA-N
MW500.19 g/mol
LogP8.10
Rot. Bonds7

About 1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]-4-(4-chlorophenyl)piperidin-4-ol

1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]-4-(4-chlorophenyl)piperidin-4-ol (PubChem CID 59545212) has the molecular formula C30H42ClNOS and a molecular weight of 500.19 g/mol. Its IUPAC name is 1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]-4-(4-chlorophenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]-4-(4-chlorophenyl)piperidin-4-ol
PubChem CID59545212
Molecular FormulaC30H42ClNOS
Molecular Weight500.19 g/mol
Exact Mass499.27
IUPAC Name1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]-4-(4-chlorophenyl)piperidin-4-ol
SMILESCC(C)(C)SCC1CCC(CCc2ccc(N3CCC(O)(c4ccc(Cl)cc4)CC3)cc2)CC1
InChIInChI=1S/C30H42ClNOS/c1-29(2,3)34-22-25-8-6-23(7-9-25)4-5-24-10-16-28(17-11-24)32-20-18-30(33,19-21-32)26-12-14-27(31)15-13-26/h10-17,23,25,33H,4-9,18-22H2,1-3H3
InChIKeyJMXUXBHFAJFYIS-UHFFFAOYSA-N
XLogP8.10
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.19
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol
CID 59545535
4-(4-chlorophenyl)-1-[4-[2-(3,4-dimethylphenyl)ethyl]phenyl]piperidin-4-ol
CID 59545807
7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]heptan-2-one
CID 58144917
4-(4-chlorophenyl)-1-[4-(5-methyl-7-propan-2-ylsulfonylheptyl)phenyl]piperidin-4-ol
CID 59549844
4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methylbenzene
CID 59545823
1-[4-[2-[cyclobutylmethyl(ethyl)amino]ethyl]phenyl]-4-phenylpiperidin-4-ol
CID 90997143
1-chloro-4-(2-cyclohexylethyl)benzene
CID 142983439
1-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-4-cyclohexyloxybenzene
CID 59545319
4-(4-chlorophenyl)-1-ethylpiperidin-4-ol
CID 60895332
1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58145755
1-(4-chlorophenyl)-4-methylpiperidin-4-ol;ethane
CID 155585717
4-(4-chlorophenyl)-1-(4-propylphenyl)sulfonylpiperidin-4-ol
CID 6733445

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]-4-(4-chlorophenyl)piperidin-4-ol?
The IUPAC name of 1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]-4-(4-chlorophenyl)piperidin-4-ol (CID 59545212) is 1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]-4-(4-chlorophenyl)piperidin-4-ol.
What is the SMILES notation for 1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]-4-(4-chlorophenyl)piperidin-4-ol?
The canonical SMILES for 1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]-4-(4-chlorophenyl)piperidin-4-ol is CC(C)(C)SCC1CCC(CCc2ccc(N3CCC(O)(c4ccc(Cl)cc4)CC3)cc2)CC1.
What is the InChIKey of 1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]-4-(4-chlorophenyl)piperidin-4-ol?
The InChIKey is JMXUXBHFAJFYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClNOS/c1-29(2,3)34-22-25-8-6-23(7-9-25)4-5-24-10-16-28(17-11-24)32-20-18-30(33,19-21-32)26-12-14-27(31)15-13-26/h10-17,23,25,33H,4-9,18-22H2,1-3H3.
What are the key properties of 1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]-4-(4-chlorophenyl)piperidin-4-ol?
1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]-4-(4-chlorophenyl)piperidin-4-ol has a molecular weight of 500.19 g/mol, XLogP of 8.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]-4-(4-chlorophenyl)piperidin-4-ol is sourced from PubChem (CID 59545212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).