[3-[(3R,4R)-1-[(2S)-2-benzyl-3-oxobutyl]-3,4-dimethylpiperidin-4-yl]phenyl] trifluoromethanesulfonate

C25H30F3NO4S — CID 59730481

IUPAC[3-[(3R,4R)-1-[(2S)-2-benzyl-3-oxobutyl]-3,4-dimethylpiperidin-4-yl]phenyl] trifluoromethanesulfonate
SMILESCC(=O)[C@@H](Cc1ccccc1)CN1CC[C@@](C)(c2cccc(OS(=O)(=O)C(F)(F)F)c2)[C@@H](C)C1
InChIInChI=1S/C25H30F3NO4S/c1-18-16-29(17-21(19(2)30)14-20-8-5-4-6-9-20)13-12-24(18,3)22-10-7-11-23(15-22)33-34(31,32)25(26,27)28/h4-11,15,18,21H,12-14,16-17H2,1-3H3/t18-,21-,24+/m0/s1
InChIKeyAZRTVKJNQJWMLO-NSXLHWASSA-N
MW497.58 g/mol
LogP4.96
Rot. Bonds8

About [3-[(3R,4R)-1-[(2S)-2-benzyl-3-oxobutyl]-3,4-dimethylpiperidin-4-yl]phenyl] trifluoromethanesulfonate

[3-[(3R,4R)-1-[(2S)-2-benzyl-3-oxobutyl]-3,4-dimethylpiperidin-4-yl]phenyl] trifluoromethanesulfonate (PubChem CID 59730481) has the molecular formula C25H30F3NO4S and a molecular weight of 497.58 g/mol. Its IUPAC name is [3-[(3R,4R)-1-[(2S)-2-benzyl-3-oxobutyl]-3,4-dimethylpiperidin-4-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[(3R,4R)-1-[(2S)-2-benzyl-3-oxobutyl]-3,4-dimethylpiperidin-4-yl]phenyl] trifluoromethanesulfonate
PubChem CID59730481
Molecular FormulaC25H30F3NO4S
Molecular Weight497.58 g/mol
Exact Mass497.18
IUPAC Name[3-[(3R,4R)-1-[(2S)-2-benzyl-3-oxobutyl]-3,4-dimethylpiperidin-4-yl]phenyl] trifluoromethanesulfonate
SMILESCC(=O)[C@@H](Cc1ccccc1)CN1CC[C@@](C)(c2cccc(OS(=O)(=O)C(F)(F)F)c2)[C@@H](C)C1
InChIInChI=1S/C25H30F3NO4S/c1-18-16-29(17-21(19(2)30)14-20-8-5-4-6-9-20)13-12-24(18,3)22-10-7-11-23(15-22)33-34(31,32)25(26,27)28/h4-11,15,18,21H,12-14,16-17H2,1-3H3/t18-,21-,24+/m0/s1
InChIKeyAZRTVKJNQJWMLO-NSXLHWASSA-N
XLogP4.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [3-[(3R,4R)-1-[(2S)-2-benzyl-3-oxobutyl]-3,4-dimethylpiperidin-4-yl]phenyl] trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one
CID 21040159
3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one
CID 76754485
2-[[(2R)-2-benzyl-3-[(3S,4S)-3,4-dimethyl-4-(3-sulfooxyphenyl)piperidin-1-yl]propanoyl]amino]acetic acid
CID 124784396
3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid
CID 59730473
3-[[(4R)-4-[3-(benzhydrylideneamino)phenyl]-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one
CID 88936028
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
tert-butyl 2-benzyl-3-[4-(3-ethylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 90901836
ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 10408394
1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one
CID 91032344
methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate
CID 91567241
(5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid
CID 158625894
2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride
CID 67690489

Frequently Asked Questions

What is the IUPAC name of [3-[(3R,4R)-1-[(2S)-2-benzyl-3-oxobutyl]-3,4-dimethylpiperidin-4-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[(3R,4R)-1-[(2S)-2-benzyl-3-oxobutyl]-3,4-dimethylpiperidin-4-yl]phenyl] trifluoromethanesulfonate (CID 59730481) is [3-[(3R,4R)-1-[(2S)-2-benzyl-3-oxobutyl]-3,4-dimethylpiperidin-4-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[(3R,4R)-1-[(2S)-2-benzyl-3-oxobutyl]-3,4-dimethylpiperidin-4-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[(3R,4R)-1-[(2S)-2-benzyl-3-oxobutyl]-3,4-dimethylpiperidin-4-yl]phenyl] trifluoromethanesulfonate is CC(=O)[C@@H](Cc1ccccc1)CN1CC[C@@](C)(c2cccc(OS(=O)(=O)C(F)(F)F)c2)[C@@H](C)C1.
What is the InChIKey of [3-[(3R,4R)-1-[(2S)-2-benzyl-3-oxobutyl]-3,4-dimethylpiperidin-4-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is AZRTVKJNQJWMLO-NSXLHWASSA-N. The full InChI is InChI=1S/C25H30F3NO4S/c1-18-16-29(17-21(19(2)30)14-20-8-5-4-6-9-20)13-12-24(18,3)22-10-7-11-23(15-22)33-34(31,32)25(26,27)28/h4-11,15,18,21H,12-14,16-17H2,1-3H3/t18-,21-,24+/m0/s1.
What are the key properties of [3-[(3R,4R)-1-[(2S)-2-benzyl-3-oxobutyl]-3,4-dimethylpiperidin-4-yl]phenyl] trifluoromethanesulfonate?
[3-[(3R,4R)-1-[(2S)-2-benzyl-3-oxobutyl]-3,4-dimethylpiperidin-4-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 497.58 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R,4R)-1-[(2S)-2-benzyl-3-oxobutyl]-3,4-dimethylpiperidin-4-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 59730481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).