[(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone

C33H30FNO4 — CID 68882352

IUPAC[(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(Cc2ccccc2)C[C@@H]1C(=O)c1cccc(O)c1
InChIInChI=1S/C33H30FNO4/c1-21-27(14-7-15-30(21)34)31-28(32(38)23-10-5-12-25(36)16-23)19-35(18-22-8-3-2-4-9-22)20-29(31)33(39)24-11-6-13-26(37)17-24/h2-17,28-29,31,36-37H,18-20H2,1H3/t28-,29-/m0/s1
InChIKeyGBGFYOSZIWKZCF-VMPREFPWSA-N
MW523.60 g/mol
LogP6.14
Rot. Bonds7

About [(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone

[(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (PubChem CID 68882352) has the molecular formula C33H30FNO4 and a molecular weight of 523.60 g/mol. Its IUPAC name is [(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
PubChem CID68882352
Molecular FormulaC33H30FNO4
Molecular Weight523.60 g/mol
Exact Mass523.22
IUPAC Name[(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(Cc2ccccc2)C[C@@H]1C(=O)c1cccc(O)c1
InChIInChI=1S/C33H30FNO4/c1-21-27(14-7-15-30(21)34)31-28(32(38)23-10-5-12-25(36)16-23)19-35(18-22-8-3-2-4-9-22)20-29(31)33(39)24-11-6-13-26(37)17-24/h2-17,28-29,31,36-37H,18-20H2,1H3/t28-,29-/m0/s1
InChIKeyGBGFYOSZIWKZCF-VMPREFPWSA-N
XLogP6.14
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-2-hydroxypropyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 16725783
N-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide
CID 68882687
[(3R,5R)-1-[(2S)-2-(dimethylamino)propyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68881958
[1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-[(3S,4R,5R)-1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone
CID 69174542
N-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide
CID 68882961
bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone
CID 69173460
ethyl (3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(2-methoxyethyl)piperidine-3-carboxylate
CID 90809282
[(3R,5R)-1-(2-aminocyclohexyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68883367
[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone
CID 69173282
[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-3-hydroxy-2-(propylamino)propyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 69173293
[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 69174575
[(3R,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-pyrrolidin-3-ylpiperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68880359

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The IUPAC name of [(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (CID 68882352) is [(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.
What is the SMILES notation for [(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The canonical SMILES for [(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is Cc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(Cc2ccccc2)C[C@@H]1C(=O)c1cccc(O)c1.
What is the InChIKey of [(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The InChIKey is GBGFYOSZIWKZCF-VMPREFPWSA-N. The full InChI is InChI=1S/C33H30FNO4/c1-21-27(14-7-15-30(21)34)31-28(32(38)23-10-5-12-25(36)16-23)19-35(18-22-8-3-2-4-9-22)20-29(31)33(39)24-11-6-13-26(37)17-24/h2-17,28-29,31,36-37H,18-20H2,1H3/t28-,29-/m0/s1.
What are the key properties of [(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
[(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 523.60 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 68882352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).