(1S)-1-[4-bromo-2-(3-methylphenyl)phenyl]-1-[(3R)-1-tert-butylpiperidin-3-yl]-5-methoxypentan-1-ol

C28H40BrNO2 — CID 68959736

IUPAC(1S)-1-[4-bromo-2-(3-methylphenyl)phenyl]-1-[(3R)-1-tert-butylpiperidin-3-yl]-5-methoxypentan-1-ol
SMILESCOCCCC[C@@](O)(c1ccc(Br)cc1-c1cccc(C)c1)[C@@H]1CCCN(C(C)(C)C)C1
InChIInChI=1S/C28H40BrNO2/c1-21-10-8-11-22(18-21)25-19-24(29)13-14-26(25)28(31,15-6-7-17-32-5)23-12-9-16-30(20-23)27(2,3)4/h8,10-11,13-14,18-19,23,31H,6-7,9,12,15-17,20H2,1-5H3/t23-,28+/m1/s1
InChIKeyBXYXHUYJCNPQTL-LXFBAYGMSA-N
MW502.54 g/mol
LogP6.94
Rot. Bonds8

About (1S)-1-[4-bromo-2-(3-methylphenyl)phenyl]-1-[(3R)-1-tert-butylpiperidin-3-yl]-5-methoxypentan-1-ol

(1S)-1-[4-bromo-2-(3-methylphenyl)phenyl]-1-[(3R)-1-tert-butylpiperidin-3-yl]-5-methoxypentan-1-ol (PubChem CID 68959736) has the molecular formula C28H40BrNO2 and a molecular weight of 502.54 g/mol. Its IUPAC name is (1S)-1-[4-bromo-2-(3-methylphenyl)phenyl]-1-[(3R)-1-tert-butylpiperidin-3-yl]-5-methoxypentan-1-ol.

Molecular Properties

Compound Name(1S)-1-[4-bromo-2-(3-methylphenyl)phenyl]-1-[(3R)-1-tert-butylpiperidin-3-yl]-5-methoxypentan-1-ol
PubChem CID68959736
Molecular FormulaC28H40BrNO2
Molecular Weight502.54 g/mol
Exact Mass501.22
IUPAC Name(1S)-1-[4-bromo-2-(3-methylphenyl)phenyl]-1-[(3R)-1-tert-butylpiperidin-3-yl]-5-methoxypentan-1-ol
SMILESCOCCCC[C@@](O)(c1ccc(Br)cc1-c1cccc(C)c1)[C@@H]1CCCN(C(C)(C)C)C1
InChIInChI=1S/C28H40BrNO2/c1-21-10-8-11-22(18-21)25-19-24(29)13-14-26(25)28(31,15-6-7-17-32-5)23-12-9-16-30(20-23)27(2,3)4/h8,10-11,13-14,18-19,23,31H,6-7,9,12,15-17,20H2,1-5H3/t23-,28+/m1/s1
InChIKeyBXYXHUYJCNPQTL-LXFBAYGMSA-N
XLogP6.94
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-1-hydroxy-5-methoxy-1-piperidin-3-ylpentyl]-3-(3-methylphenyl)benzonitrile
CID 68849944
3-[1-hydroxy-5-methoxy-1-[2-(3-methylphenyl)phenyl]pentyl]-N-[1-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67192406
[(1R,2S,4S)-4-[(3R)-3-[(1S)-1-[4-cyano-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbonyl]-2-hydroxycyclopentyl]carbamic acid
CID 68991292
[(1R,2R)-2-amino-2-methylcyclopropyl]-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 71164117
(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67191148
tert-butyl 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
CID 67190161
1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol
CID 143558326
1-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone
CID 145491038
ethane;3-[1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde
CID 143558324
(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-[2-[3-(trifluoromethyl)phenyl]phenyl]pentan-1-ol
CID 71163984
[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[3-fluoro-2-(3-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68992099
(3-aminopyrrolidin-1-yl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenyl)phenyl]pentyl]piperidin-1-yl]methanone
CID 68991615

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-bromo-2-(3-methylphenyl)phenyl]-1-[(3R)-1-tert-butylpiperidin-3-yl]-5-methoxypentan-1-ol?
The IUPAC name of (1S)-1-[4-bromo-2-(3-methylphenyl)phenyl]-1-[(3R)-1-tert-butylpiperidin-3-yl]-5-methoxypentan-1-ol (CID 68959736) is (1S)-1-[4-bromo-2-(3-methylphenyl)phenyl]-1-[(3R)-1-tert-butylpiperidin-3-yl]-5-methoxypentan-1-ol.
What is the SMILES notation for (1S)-1-[4-bromo-2-(3-methylphenyl)phenyl]-1-[(3R)-1-tert-butylpiperidin-3-yl]-5-methoxypentan-1-ol?
The canonical SMILES for (1S)-1-[4-bromo-2-(3-methylphenyl)phenyl]-1-[(3R)-1-tert-butylpiperidin-3-yl]-5-methoxypentan-1-ol is COCCCC[C@@](O)(c1ccc(Br)cc1-c1cccc(C)c1)[C@@H]1CCCN(C(C)(C)C)C1.
What is the InChIKey of (1S)-1-[4-bromo-2-(3-methylphenyl)phenyl]-1-[(3R)-1-tert-butylpiperidin-3-yl]-5-methoxypentan-1-ol?
The InChIKey is BXYXHUYJCNPQTL-LXFBAYGMSA-N. The full InChI is InChI=1S/C28H40BrNO2/c1-21-10-8-11-22(18-21)25-19-24(29)13-14-26(25)28(31,15-6-7-17-32-5)23-12-9-16-30(20-23)27(2,3)4/h8,10-11,13-14,18-19,23,31H,6-7,9,12,15-17,20H2,1-5H3/t23-,28+/m1/s1.
What are the key properties of (1S)-1-[4-bromo-2-(3-methylphenyl)phenyl]-1-[(3R)-1-tert-butylpiperidin-3-yl]-5-methoxypentan-1-ol?
(1S)-1-[4-bromo-2-(3-methylphenyl)phenyl]-1-[(3R)-1-tert-butylpiperidin-3-yl]-5-methoxypentan-1-ol has a molecular weight of 502.54 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-bromo-2-(3-methylphenyl)phenyl]-1-[(3R)-1-tert-butylpiperidin-3-yl]-5-methoxypentan-1-ol is sourced from PubChem (CID 68959736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).