[(3R,4S,6S)-6-[2-(dimethylamino)propan-2-yl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone

C31H35FN2O4 — CID 87726865

About [(3R,4S,6S)-6-[2-(dimethylamino)propan-2-yl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone

[(3R,4S,6S)-6-[2-(dimethylamino)propan-2-yl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (PubChem CID 87726865) has the molecular formula C31H35FN2O4 and a molecular weight of 518.63 g/mol. Its IUPAC name is [(3R,4S,6S)-6-[2-(dimethylamino)propan-2-yl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

• Compound Name: [(3R,4S,6S)-6-[2-(dimethylamino)propan-2-yl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
• PubChem CID: 87726865
• Molecular Formula: C31H35FN2O4
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.26
• IUPAC Name: [(3R,4S,6S)-6-[2-(dimethylamino)propan-2-yl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
• SMILES: Cc1c(F)cccc1[C@@H]1C(C(=O)c2cccc(O)c2)[C@@H](C(C)(C)N(C)C)NC[C@@H]1C(=O)c1cccc(O)c1
• InChI: InChI=1S/C31H35FN2O4/c1-18-23(13-8-14-25(18)32)26-24(28(37)19-9-6-11-21(35)15-19)17-33-30(31(2,3)34(4)5)27(26)29(38)20-10-7-12-22(36)16-20/h6-16,24,26-27,30,33,35-36H,17H2,1-5H3/t24-,26-,27?,30-/m0/s1
• InChIKey: RRGVUDBJVUMFPX-ORPQWKFTSA-N
• XLogP: 4.94
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-6-[2-(dimethylamino)propan-2-yl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?

The IUPAC name of [(3R,4S,6S)-6-[2-(dimethylamino)propan-2-yl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (CID 87726865) is [(3R,4S,6S)-6-[2-(dimethylamino)propan-2-yl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.

What is the SMILES notation for [(3R,4S,6S)-6-[2-(dimethylamino)propan-2-yl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?

The canonical SMILES for [(3R,4S,6S)-6-[2-(dimethylamino)propan-2-yl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is Cc1c(F)cccc1[C@@H]1C(C(=O)c2cccc(O)c2)[C@@H](C(C)(C)N(C)C)NC[C@@H]1C(=O)c1cccc(O)c1.

What is the InChIKey of [(3R,4S,6S)-6-[2-(dimethylamino)propan-2-yl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?

The InChIKey is RRGVUDBJVUMFPX-ORPQWKFTSA-N. The full InChI is InChI=1S/C31H35FN2O4/c1-18-23(13-8-14-25(18)32)26-24(28(37)19-9-6-11-21(35)15-19)17-33-30(31(2,3)34(4)5)27(26)29(38)20-10-7-12-22(36)16-20/h6-16,24,26-27,30,33,35-36H,17H2,1-5H3/t24-,26-,27?,30-/m0/s1.

What are the key properties of [(3R,4S,6S)-6-[2-(dimethylamino)propan-2-yl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?

[(3R,4S,6S)-6-[2-(dimethylamino)propan-2-yl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 518.63 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6S)-6-[2-(dimethylamino)propan-2-yl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 87726865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).