[(3S,4S,5R)-5-[(2S)-2-(difluoromethyl)pyrrolidine-1-carbonyl]-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone

C31H40F3N3O3 — CID 69173181

About [(3S,4S,5R)-5-[(2S)-2-(difluoromethyl)pyrrolidine-1-carbonyl]-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone

[(3S,4S,5R)-5-[(2S)-2-(difluoromethyl)pyrrolidine-1-carbonyl]-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (PubChem CID 69173181) has the molecular formula C31H40F3N3O3 and a molecular weight of 559.67 g/mol. Its IUPAC name is [(3S,4S,5R)-5-[(2S)-2-(difluoromethyl)pyrrolidine-1-carbonyl]-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

• Compound Name: [(3S,4S,5R)-5-[(2S)-2-(difluoromethyl)pyrrolidine-1-carbonyl]-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
• PubChem CID: 69173181
• Molecular Formula: C31H40F3N3O3
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.30
• IUPAC Name: [(3S,4S,5R)-5-[(2S)-2-(difluoromethyl)pyrrolidine-1-carbonyl]-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
• SMILES: Cc1c(F)cccc1[C@@H]1[C@H](C(=O)c2cccc(O)c2)CNC[C@]1(CCCCN(C)C)C(=O)N1CCC[C@H]1C(F)F
• InChI: InChI=1S/C31H40F3N3O3/c1-20-23(11-7-12-25(20)32)27-24(28(39)21-9-6-10-22(38)17-21)18-35-19-31(27,14-4-5-15-36(2)3)30(40)37-16-8-13-26(37)29(33)34/h6-7,9-12,17,24,26-27,29,35,38H,4-5,8,13-16,18-19H2,1-3H3/t24-,26+,27-,31+/m1/s1
• InChIKey: WVEODJZMZPWMAQ-QQZZJUGLSA-N
• XLogP: 5.00
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-5-[(2S)-2-(difluoromethyl)pyrrolidine-1-carbonyl]-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?

The IUPAC name of [(3S,4S,5R)-5-[(2S)-2-(difluoromethyl)pyrrolidine-1-carbonyl]-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (CID 69173181) is [(3S,4S,5R)-5-[(2S)-2-(difluoromethyl)pyrrolidine-1-carbonyl]-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.

What is the SMILES notation for [(3S,4S,5R)-5-[(2S)-2-(difluoromethyl)pyrrolidine-1-carbonyl]-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?

The canonical SMILES for [(3S,4S,5R)-5-[(2S)-2-(difluoromethyl)pyrrolidine-1-carbonyl]-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is Cc1c(F)cccc1[C@@H]1[C@H](C(=O)c2cccc(O)c2)CNC[C@]1(CCCCN(C)C)C(=O)N1CCC[C@H]1C(F)F.

What is the InChIKey of [(3S,4S,5R)-5-[(2S)-2-(difluoromethyl)pyrrolidine-1-carbonyl]-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?

The InChIKey is WVEODJZMZPWMAQ-QQZZJUGLSA-N. The full InChI is InChI=1S/C31H40F3N3O3/c1-20-23(11-7-12-25(20)32)27-24(28(39)21-9-6-10-22(38)17-21)18-35-19-31(27,14-4-5-15-36(2)3)30(40)37-16-8-13-26(37)29(33)34/h6-7,9-12,17,24,26-27,29,35,38H,4-5,8,13-16,18-19H2,1-3H3/t24-,26+,27-,31+/m1/s1.

What are the key properties of [(3S,4S,5R)-5-[(2S)-2-(difluoromethyl)pyrrolidine-1-carbonyl]-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?

[(3S,4S,5R)-5-[(2S)-2-(difluoromethyl)pyrrolidine-1-carbonyl]-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 559.67 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,5R)-5-[(2S)-2-(difluoromethyl)pyrrolidine-1-carbonyl]-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 69173181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).