[(3R,5S)-5-benzoyl-1-(1,3-dihydroxypropan-2-yl)-4-phenylpiperidin-3-yl]-phenylmethanone

C28H29NO4 — CID 68881536

IUPAC[(3R,5S)-5-benzoyl-1-(1,3-dihydroxypropan-2-yl)-4-phenylpiperidin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1CN(C(CO)CO)C[C@@H](C(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C28H29NO4/c30-18-23(19-31)29-16-24(27(32)21-12-6-2-7-13-21)26(20-10-4-1-5-11-20)25(17-29)28(33)22-14-8-3-9-15-22/h1-15,23-26,30-31H,16-19H2/t24-,25+,26?
InChIKeyMIHRQCQAMUXSAJ-IQCGEYIDSA-N
MW443.54 g/mol
LogP3.44
Rot. Bonds8

About [(3R,5S)-5-benzoyl-1-(1,3-dihydroxypropan-2-yl)-4-phenylpiperidin-3-yl]-phenylmethanone

[(3R,5S)-5-benzoyl-1-(1,3-dihydroxypropan-2-yl)-4-phenylpiperidin-3-yl]-phenylmethanone (PubChem CID 68881536) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is [(3R,5S)-5-benzoyl-1-(1,3-dihydroxypropan-2-yl)-4-phenylpiperidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,5S)-5-benzoyl-1-(1,3-dihydroxypropan-2-yl)-4-phenylpiperidin-3-yl]-phenylmethanone
PubChem CID68881536
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name[(3R,5S)-5-benzoyl-1-(1,3-dihydroxypropan-2-yl)-4-phenylpiperidin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1CN(C(CO)CO)C[C@@H](C(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C28H29NO4/c30-18-23(19-31)29-16-24(27(32)21-12-6-2-7-13-21)26(20-10-4-1-5-11-20)25(17-29)28(33)22-14-8-3-9-15-22/h1-15,23-26,30-31H,16-19H2/t24-,25+,26?
InChIKeyMIHRQCQAMUXSAJ-IQCGEYIDSA-N
XLogP3.44
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[5-benzoyl-1-[(2S)-1-hydroxypropan-2-yl]-4-phenylpiperidin-3-yl]-phenylmethanone
CID 16725782
[(3S,5R)-5-benzoyl-1-hydroxy-4-phenylpiperidin-3-yl]-phenylmethanone
CID 23267945
[(3S,5S)-5-benzoyl-1-benzyl-4-phenylpiperidin-3-yl]-phenylmethanone
CID 40951113
3-(3,5-dibenzoyl-4-phenylpiperidin-1-yl)propanoic acid
CID 68879746
2-(3,5-dibenzoyl-4-phenylpiperidin-1-yl)-N,3,3-trimethylbutanamide
CID 16725384
[(5S)-5-benzoyl-1-[2-(dimethylamino)ethyl]-4-phenylpiperidin-3-yl]-phenylmethanone
CID 90821158
[(3S,5R)-5-benzoyl-1-(oxolan-2-ylmethyl)-4-phenylpiperidin-3-yl]-phenylmethanone
CID 68880506
(5-benzoyl-1-benzyl-4-phenylpiperidin-3-yl)-phenylmethanone;(5-benzoyl-1-methyl-4-phenylpiperidin-3-yl)-phenylmethanone;dimethyl 1-benzyl-4-phenylpiperidine-3,5-dicarboxylate
CID 87726084
[(3S,4R,4aR,8aS)-1-benzyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-3-yl]-phenylmethanone
CID 11901363
ethyl 3-[(3S,5R)-3,5-dibenzoyl-4-phenylpiperidin-1-yl]propanoate
CID 68880450
[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-phenylmethanone
CID 125474288
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-benzoyl-1-(1,3-dihydroxypropan-2-yl)-4-phenylpiperidin-3-yl]-phenylmethanone?
The IUPAC name of [(3R,5S)-5-benzoyl-1-(1,3-dihydroxypropan-2-yl)-4-phenylpiperidin-3-yl]-phenylmethanone (CID 68881536) is [(3R,5S)-5-benzoyl-1-(1,3-dihydroxypropan-2-yl)-4-phenylpiperidin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3R,5S)-5-benzoyl-1-(1,3-dihydroxypropan-2-yl)-4-phenylpiperidin-3-yl]-phenylmethanone?
The canonical SMILES for [(3R,5S)-5-benzoyl-1-(1,3-dihydroxypropan-2-yl)-4-phenylpiperidin-3-yl]-phenylmethanone is O=C(c1ccccc1)[C@H]1CN(C(CO)CO)C[C@@H](C(=O)c2ccccc2)C1c1ccccc1.
What is the InChIKey of [(3R,5S)-5-benzoyl-1-(1,3-dihydroxypropan-2-yl)-4-phenylpiperidin-3-yl]-phenylmethanone?
The InChIKey is MIHRQCQAMUXSAJ-IQCGEYIDSA-N. The full InChI is InChI=1S/C28H29NO4/c30-18-23(19-31)29-16-24(27(32)21-12-6-2-7-13-21)26(20-10-4-1-5-11-20)25(17-29)28(33)22-14-8-3-9-15-22/h1-15,23-26,30-31H,16-19H2/t24-,25+,26?.
What are the key properties of [(3R,5S)-5-benzoyl-1-(1,3-dihydroxypropan-2-yl)-4-phenylpiperidin-3-yl]-phenylmethanone?
[(3R,5S)-5-benzoyl-1-(1,3-dihydroxypropan-2-yl)-4-phenylpiperidin-3-yl]-phenylmethanone has a molecular weight of 443.54 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-benzoyl-1-(1,3-dihydroxypropan-2-yl)-4-phenylpiperidin-3-yl]-phenylmethanone is sourced from PubChem (CID 68881536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).