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

C31H39F4N3O2 — CID 69173441

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

[(3S,4R,5R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone (PubChem CID 69173441) has the molecular formula C31H39F4N3O2 and a molecular weight of 561.66 g/mol. Its IUPAC name is [(3S,4R,5R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [(3S,4R,5R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone
• PubChem CID: 69173441
• Molecular Formula: C31H39F4N3O2
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.30
• IUPAC Name: [(3S,4R,5R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone
• SMILES: Cc1c(F)cccc1[C@H]1[C@@H](C(=O)N2CCC[C@H]2C(F)(F)F)CN(CCCCN(C)C)C[C@H]1C(=O)c1ccccc1
• InChI: InChI=1S/C31H39F4N3O2/c1-21-23(13-9-14-26(21)32)28-24(29(39)22-11-5-4-6-12-22)19-37(17-8-7-16-36(2)3)20-25(28)30(40)38-18-10-15-27(38)31(33,34)35/h4-6,9,11-14,24-25,27-28H,7-8,10,15-20H2,1-3H3/t24-,25+,27+,28-/m1/s1
• InChIKey: KCORLVXAUQFBON-JWNHKAHSSA-N
• XLogP: 5.54
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,4R,5R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone (CID 69173441) is [(3S,4R,5R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone.

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

The canonical SMILES for [(3S,4R,5R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone is Cc1c(F)cccc1[C@H]1[C@@H](C(=O)N2CCC[C@H]2C(F)(F)F)CN(CCCCN(C)C)C[C@H]1C(=O)c1ccccc1.

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

The InChIKey is KCORLVXAUQFBON-JWNHKAHSSA-N. The full InChI is InChI=1S/C31H39F4N3O2/c1-21-23(13-9-14-26(21)32)28-24(29(39)22-11-5-4-6-12-22)19-37(17-8-7-16-36(2)3)20-25(28)30(40)38-18-10-15-27(38)31(33,34)35/h4-6,9,11-14,24-25,27-28H,7-8,10,15-20H2,1-3H3/t24-,25+,27+,28-/m1/s1.

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

[(3S,4R,5R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone has a molecular weight of 561.66 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone is sourced from PubChem (CID 69173441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).