1-[(2S,4R)-2-benzoyl-4-phenylpiperidin-1-yl]-2,2-diethylbutan-1-one

C26H33NO2 — CID 131862864

IUPAC1-[(2S,4R)-2-benzoyl-4-phenylpiperidin-1-yl]-2,2-diethylbutan-1-one
SMILESCCC(CC)(CC)C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C26H33NO2/c1-4-26(5-2,6-3)25(29)27-18-17-22(20-13-9-7-10-14-20)19-23(27)24(28)21-15-11-8-12-16-21/h7-16,22-23H,4-6,17-19H2,1-3H3/t22-,23+/m1/s1
InChIKeyFDMJCHPLPGJHOX-PKTZIBPZSA-N
MW391.56 g/mol
LogP5.86
Rot. Bonds7

About 1-[(2S,4R)-2-benzoyl-4-phenylpiperidin-1-yl]-2,2-diethylbutan-1-one

1-[(2S,4R)-2-benzoyl-4-phenylpiperidin-1-yl]-2,2-diethylbutan-1-one (PubChem CID 131862864) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[(2S,4R)-2-benzoyl-4-phenylpiperidin-1-yl]-2,2-diethylbutan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-2-benzoyl-4-phenylpiperidin-1-yl]-2,2-diethylbutan-1-one
PubChem CID131862864
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name1-[(2S,4R)-2-benzoyl-4-phenylpiperidin-1-yl]-2,2-diethylbutan-1-one
SMILESCCC(CC)(CC)C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C26H33NO2/c1-4-26(5-2,6-3)25(29)27-18-17-22(20-13-9-7-10-14-20)19-23(27)24(28)21-15-11-8-12-16-21/h7-16,22-23H,4-6,17-19H2,1-3H3/t22-,23+/m1/s1
InChIKeyFDMJCHPLPGJHOX-PKTZIBPZSA-N
XLogP5.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-diethyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 13249816
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-2-carboxylic acid
CID 45073940
(2S,4R)-1-methyl-4-phenylpiperidine-2-carboxylic acid;hydrochloride
CID 178190208
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
butyl 4-(4-methoxyphenyl)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate
CID 54391802
(1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid
CID 101034358
(3-ethylphenyl)-(4-phenylpiperidin-1-yl)methanone
CID 90124178
(2S,4S)-1-acetyl-4-(4-phenylphenyl)piperidine-2-carboxamide
CID 173092107
2-methyl-2-[(3-phenylpyrrolidin-1-yl)methyl]butanoic acid
CID 62272328
2-(diethylamino)-4-phenylcyclohexane-1-carboxylic acid
CID 63068055
[(2S)-1-[(2S)-2-benzoylpyrrolidine-1-carbonyl]pyrrolidin-2-yl]-phenylmethanone
CID 176902068
(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylpyrrolidine-2-carboxylic acid
CID 88746785

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-benzoyl-4-phenylpiperidin-1-yl]-2,2-diethylbutan-1-one?
The IUPAC name of 1-[(2S,4R)-2-benzoyl-4-phenylpiperidin-1-yl]-2,2-diethylbutan-1-one (CID 131862864) is 1-[(2S,4R)-2-benzoyl-4-phenylpiperidin-1-yl]-2,2-diethylbutan-1-one.
What is the SMILES notation for 1-[(2S,4R)-2-benzoyl-4-phenylpiperidin-1-yl]-2,2-diethylbutan-1-one?
The canonical SMILES for 1-[(2S,4R)-2-benzoyl-4-phenylpiperidin-1-yl]-2,2-diethylbutan-1-one is CCC(CC)(CC)C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C(=O)c1ccccc1.
What is the InChIKey of 1-[(2S,4R)-2-benzoyl-4-phenylpiperidin-1-yl]-2,2-diethylbutan-1-one?
The InChIKey is FDMJCHPLPGJHOX-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H33NO2/c1-4-26(5-2,6-3)25(29)27-18-17-22(20-13-9-7-10-14-20)19-23(27)24(28)21-15-11-8-12-16-21/h7-16,22-23H,4-6,17-19H2,1-3H3/t22-,23+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-benzoyl-4-phenylpiperidin-1-yl]-2,2-diethylbutan-1-one?
1-[(2S,4R)-2-benzoyl-4-phenylpiperidin-1-yl]-2,2-diethylbutan-1-one has a molecular weight of 391.56 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-benzoyl-4-phenylpiperidin-1-yl]-2,2-diethylbutan-1-one is sourced from PubChem (CID 131862864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).