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

C32H41F4N3O3 — CID 91064468

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

[(3R,4R,5S)-4-(3-fluoro-2-methylphenyl)-1-[4-(propylamino)butyl]-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone (PubChem CID 91064468) has the molecular formula C32H41F4N3O3 and a molecular weight of 591.69 g/mol. Its IUPAC name is [(3R,4R,5S)-4-(3-fluoro-2-methylphenyl)-1-[4-(propylamino)butyl]-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

• Compound Name: [(3R,4R,5S)-4-(3-fluoro-2-methylphenyl)-1-[4-(propylamino)butyl]-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
• PubChem CID: 91064468
• Molecular Formula: C32H41F4N3O3
• Molecular Weight: 591.69 g/mol
• Exact Mass: 591.31
• IUPAC Name: [(3R,4R,5S)-4-(3-fluoro-2-methylphenyl)-1-[4-(propylamino)butyl]-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
• SMILES: CCCNCCCCN1C[C@H](C(=O)c2cccc(O)c2)[C@@H](c2cccc(F)c2C)[C@H](C(=O)N2CCC[C@H]2C(F)(F)F)C1
• InChI: InChI=1S/C32H41F4N3O3/c1-3-14-37-15-4-5-16-38-19-25(30(41)22-9-6-10-23(40)18-22)29(24-11-7-12-27(33)21(24)2)26(20-38)31(42)39-17-8-13-28(39)32(34,35)36/h6-7,9-12,18,25-26,28-29,37,40H,3-5,8,13-17,19-20H2,1-2H3/t25-,26+,28-,29+/m0/s1
• InChIKey: WZGDLHPBQMWIAG-IXGYBEARSA-N
• XLogP: 5.69
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	5.69
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 [(3R,4R,5S)-4-(3-fluoro-2-methylphenyl)-1-[4-(propylamino)butyl]-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone?

The IUPAC name of [(3R,4R,5S)-4-(3-fluoro-2-methylphenyl)-1-[4-(propylamino)butyl]-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone (CID 91064468) is [(3R,4R,5S)-4-(3-fluoro-2-methylphenyl)-1-[4-(propylamino)butyl]-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone.

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

The canonical SMILES for [(3R,4R,5S)-4-(3-fluoro-2-methylphenyl)-1-[4-(propylamino)butyl]-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone is CCCNCCCCN1C[C@H](C(=O)c2cccc(O)c2)[C@@H](c2cccc(F)c2C)[C@H](C(=O)N2CCC[C@H]2C(F)(F)F)C1.

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

The InChIKey is WZGDLHPBQMWIAG-IXGYBEARSA-N. The full InChI is InChI=1S/C32H41F4N3O3/c1-3-14-37-15-4-5-16-38-19-25(30(41)22-9-6-10-23(40)18-22)29(24-11-7-12-27(33)21(24)2)26(20-38)31(42)39-17-8-13-28(39)32(34,35)36/h6-7,9-12,18,25-26,28-29,37,40H,3-5,8,13-17,19-20H2,1-2H3/t25-,26+,28-,29+/m0/s1.

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

[(3R,4R,5S)-4-(3-fluoro-2-methylphenyl)-1-[4-(propylamino)butyl]-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 591.69 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5S)-4-(3-fluoro-2-methylphenyl)-1-[4-(propylamino)butyl]-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 91064468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).