(3R,5R)-3,5-dimethyl-1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperidine

C25H41NO2S — CID 157456647

IUPAC(3R,5R)-3,5-dimethyl-1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperidine
SMILESCC(C)S(=O)(=O)CC1CCC(CCc2ccc(N3C[C@H](C)C[C@@H](C)C3)cc2)CC1
InChIInChI=1S/C25H41NO2S/c1-19(2)29(27,28)18-24-9-7-22(8-10-24)5-6-23-11-13-25(14-12-23)26-16-20(3)15-21(4)17-26/h11-14,19-22,24H,5-10,15-18H2,1-4H3/t20-,21-,22?,24?/m1/s1
InChIKeyWAEYCWGUNKJYSF-NJRHGXBZSA-N
MW419.68 g/mol
LogP5.73
Rot. Bonds7

About (3R,5R)-3,5-dimethyl-1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperidine

(3R,5R)-3,5-dimethyl-1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperidine (PubChem CID 157456647) has the molecular formula C25H41NO2S and a molecular weight of 419.68 g/mol. Its IUPAC name is (3R,5R)-3,5-dimethyl-1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperidine.

Molecular Properties

Compound Name(3R,5R)-3,5-dimethyl-1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperidine
PubChem CID157456647
Molecular FormulaC25H41NO2S
Molecular Weight419.68 g/mol
Exact Mass419.29
IUPAC Name(3R,5R)-3,5-dimethyl-1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperidine
SMILESCC(C)S(=O)(=O)CC1CCC(CCc2ccc(N3C[C@H](C)C[C@@H](C)C3)cc2)CC1
InChIInChI=1S/C25H41NO2S/c1-19(2)29(27,28)18-24-9-7-22(8-10-24)5-6-23-11-13-25(14-12-23)26-16-20(3)15-21(4)17-26/h11-14,19-22,24H,5-10,15-18H2,1-4H3/t20-,21-,22?,24?/m1/s1
InChIKeyWAEYCWGUNKJYSF-NJRHGXBZSA-N
XLogP5.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.68
LogP ≤ 55.73
H-Bond Donors ≤ 50
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

(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 158176073
2-[4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperazin-1-yl]pyrimidine
CID 158496312
2,2-diethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 159335075
1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole
CID 59231417
(2S,6R)-2,6-dimethyl-4-[3-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 159107608
2-fluoro-1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene
CID 160603486
(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 158497736
1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone
CID 58144336
(2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine
CID 59546337
1,3-difluoro-2-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene
CID 159613987
(3R,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine
CID 59545269
3-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide
CID 59545342

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5-dimethyl-1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperidine?
The IUPAC name of (3R,5R)-3,5-dimethyl-1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperidine (CID 157456647) is (3R,5R)-3,5-dimethyl-1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperidine.
What is the SMILES notation for (3R,5R)-3,5-dimethyl-1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperidine?
The canonical SMILES for (3R,5R)-3,5-dimethyl-1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperidine is CC(C)S(=O)(=O)CC1CCC(CCc2ccc(N3C[C@H](C)C[C@@H](C)C3)cc2)CC1.
What is the InChIKey of (3R,5R)-3,5-dimethyl-1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperidine?
The InChIKey is WAEYCWGUNKJYSF-NJRHGXBZSA-N. The full InChI is InChI=1S/C25H41NO2S/c1-19(2)29(27,28)18-24-9-7-22(8-10-24)5-6-23-11-13-25(14-12-23)26-16-20(3)15-21(4)17-26/h11-14,19-22,24H,5-10,15-18H2,1-4H3/t20-,21-,22?,24?/m1/s1.
What are the key properties of (3R,5R)-3,5-dimethyl-1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperidine?
(3R,5R)-3,5-dimethyl-1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperidine has a molecular weight of 419.68 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,5-dimethyl-1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperidine is sourced from PubChem (CID 157456647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).