(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-fluoro-2-iodo-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid

C32H41F2IN2O2 — CID 147115217

About (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-fluoro-2-iodo-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid

(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-fluoro-2-iodo-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 147115217) has the molecular formula C32H41F2IN2O2 and a molecular weight of 650.59 g/mol. Its IUPAC name is (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-fluoro-2-iodo-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-fluoro-2-iodo-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
• PubChem CID: 147115217
• Molecular Formula: C32H41F2IN2O2
• Molecular Weight: 650.59 g/mol
• Exact Mass: 650.22
• IUPAC Name: (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-fluoro-2-iodo-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
• SMILES: Cc1ccc(CC(F)(I)CC2CCN(C[C@H]3CN([C@H](CC4CC4)C(=O)O)C[C@@H]3c3cccc(F)c3)CC2)cc1
• InChI: InChI=1S/C32H41F2IN2O2/c1-22-5-7-24(8-6-22)17-32(34,35)18-25-11-13-36(14-12-25)19-27-20-37(30(31(38)39)15-23-9-10-23)21-29(27)26-3-2-4-28(33)16-26/h2-8,16,23,25,27,29-30H,9-15,17-21H2,1H3,(H,38,39)/t27-,29+,30+,32?/m0/s1
• InChIKey: BNHCJJBZERTCGY-VXVSQYONSA-N
• XLogP: 6.85
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.59
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-fluoro-2-iodo-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?

The IUPAC name of (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-fluoro-2-iodo-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (CID 147115217) is (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-fluoro-2-iodo-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-fluoro-2-iodo-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-fluoro-2-iodo-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is Cc1ccc(CC(F)(I)CC2CCN(C[C@H]3CN([C@H](CC4CC4)C(=O)O)C[C@@H]3c3cccc(F)c3)CC2)cc1.

What is the InChIKey of (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-fluoro-2-iodo-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?

The InChIKey is BNHCJJBZERTCGY-VXVSQYONSA-N. The full InChI is InChI=1S/C32H41F2IN2O2/c1-22-5-7-24(8-6-22)17-32(34,35)18-25-11-13-36(14-12-25)19-27-20-37(30(31(38)39)15-23-9-10-23)21-29(27)26-3-2-4-28(33)16-26/h2-8,16,23,25,27,29-30H,9-15,17-21H2,1H3,(H,38,39)/t27-,29+,30+,32?/m0/s1.

What are the key properties of (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-fluoro-2-iodo-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?

(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-fluoro-2-iodo-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 650.59 g/mol, XLogP of 6.85, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-fluoro-2-iodo-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 147115217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).