[(3R,4R,5S)-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(6-methoxy-3-pyridinyl)methanone

C31H40F4N4O3 — CID 69173236

About [(3R,4R,5S)-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(6-methoxy-3-pyridinyl)methanone

[(3R,4R,5S)-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(6-methoxy-3-pyridinyl)methanone (PubChem CID 69173236) has the molecular formula C31H40F4N4O3 and a molecular weight of 592.68 g/mol. Its IUPAC name is [(3R,4R,5S)-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(6-methoxy-3-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(3R,4R,5S)-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(6-methoxy-3-pyridinyl)methanone
• PubChem CID: 69173236
• Molecular Formula: C31H40F4N4O3
• Molecular Weight: 592.68 g/mol
• Exact Mass: 592.30
• IUPAC Name: [(3R,4R,5S)-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(6-methoxy-3-pyridinyl)methanone
• SMILES: COc1ccc(C(=O)[C@H]2CNC[C@@](CCCCN(C)C)(C(=O)N3CCC[C@H]3C(F)(F)F)[C@H]2c2cccc(F)c2C)cn1
• InChI: InChI=1S/C31H40F4N4O3/c1-20-22(9-7-10-24(20)32)27-23(28(40)21-12-13-26(42-4)37-17-21)18-36-19-30(27,14-5-6-15-38(2)3)29(41)39-16-8-11-25(39)31(33,34)35/h7,9-10,12-13,17,23,25,27,36H,5-6,8,11,14-16,18-19H2,1-4H3/t23-,25-,27-,30+/m0/s1
• InChIKey: UGZYYEKZXXVJRJ-BKVCSMAQSA-N
• XLogP: 5.00
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.68
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(6-methoxy-3-pyridinyl)methanone?

The IUPAC name of [(3R,4R,5S)-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(6-methoxy-3-pyridinyl)methanone (CID 69173236) is [(3R,4R,5S)-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(6-methoxy-3-pyridinyl)methanone.

What is the SMILES notation for [(3R,4R,5S)-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(6-methoxy-3-pyridinyl)methanone?

The canonical SMILES for [(3R,4R,5S)-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(6-methoxy-3-pyridinyl)methanone is COc1ccc(C(=O)[C@H]2CNC[C@@](CCCCN(C)C)(C(=O)N3CCC[C@H]3C(F)(F)F)[C@H]2c2cccc(F)c2C)cn1.

What is the InChIKey of [(3R,4R,5S)-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(6-methoxy-3-pyridinyl)methanone?

The InChIKey is UGZYYEKZXXVJRJ-BKVCSMAQSA-N. The full InChI is InChI=1S/C31H40F4N4O3/c1-20-22(9-7-10-24(20)32)27-23(28(40)21-12-13-26(42-4)37-17-21)18-36-19-30(27,14-5-6-15-38(2)3)29(41)39-16-8-11-25(39)31(33,34)35/h7,9-10,12-13,17,23,25,27,36H,5-6,8,11,14-16,18-19H2,1-4H3/t23-,25-,27-,30+/m0/s1.

What are the key properties of [(3R,4R,5S)-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(6-methoxy-3-pyridinyl)methanone?

[(3R,4R,5S)-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(6-methoxy-3-pyridinyl)methanone has a molecular weight of 592.68 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5S)-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(6-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 69173236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).