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

C32H39F4N3O3 — CID 25100213

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

[(3R,4R,5S,6S)-1-[4-(azetidin-1-yl)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (PubChem CID 25100213) has the molecular formula C32H39F4N3O3 and a molecular weight of 589.67 g/mol. Its IUPAC name is [(3R,4R,5S,6S)-1-[4-(azetidin-1-yl)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

• Compound Name: [(3R,4R,5S,6S)-1-[4-(azetidin-1-yl)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
• PubChem CID: 25100213
• Molecular Formula: C32H39F4N3O3
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.29
• IUPAC Name: [(3R,4R,5S,6S)-1-[4-(azetidin-1-yl)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
• SMILES: Cc1c(F)cccc1[C@H]1[C@H](C(=O)N2CCCC2)[C@@H](C(F)(F)F)N(CCCCN2CCC2)C[C@@H]1C(=O)c1cccc(O)c1
• InChI: InChI=1S/C32H39F4N3O3/c1-21-24(11-7-12-26(21)33)27-25(29(41)22-9-6-10-23(40)19-22)20-39(18-3-2-13-37-14-8-15-37)30(32(34,35)36)28(27)31(42)38-16-4-5-17-38/h6-7,9-12,19,25,27-28,30,40H,2-5,8,13-18,20H2,1H3/t25-,27+,28-,30-/m0/s1
• InChIKey: MAWHEISOSBAFJO-IPRQJHLYSA-N
• XLogP: 5.39
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
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,6S)-1-[4-(azetidin-1-yl)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?

The IUPAC name of [(3R,4R,5S,6S)-1-[4-(azetidin-1-yl)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (CID 25100213) is [(3R,4R,5S,6S)-1-[4-(azetidin-1-yl)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.

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

The canonical SMILES for [(3R,4R,5S,6S)-1-[4-(azetidin-1-yl)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is Cc1c(F)cccc1[C@H]1[C@H](C(=O)N2CCCC2)[C@@H](C(F)(F)F)N(CCCCN2CCC2)C[C@@H]1C(=O)c1cccc(O)c1.

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

The InChIKey is MAWHEISOSBAFJO-IPRQJHLYSA-N. The full InChI is InChI=1S/C32H39F4N3O3/c1-21-24(11-7-12-26(21)33)27-25(29(41)22-9-6-10-23(40)19-22)20-39(18-3-2-13-37-14-8-15-37)30(32(34,35)36)28(27)31(42)38-16-4-5-17-38/h6-7,9-12,19,25,27-28,30,40H,2-5,8,13-18,20H2,1H3/t25-,27+,28-,30-/m0/s1.

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

[(3R,4R,5S,6S)-1-[4-(azetidin-1-yl)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 589.67 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5S,6S)-1-[4-(azetidin-1-yl)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 25100213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).