2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-methylpiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid

C32H44F2N2O2 — CID 59963377

About 2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-methylpiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid

2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-methylpiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid (PubChem CID 59963377) has the molecular formula C32H44F2N2O2 and a molecular weight of 526.71 g/mol. Its IUPAC name is 2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-methylpiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-methylpiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid
• PubChem CID: 59963377
• Molecular Formula: C32H44F2N2O2
• Molecular Weight: 526.71 g/mol
• Exact Mass: 526.34
• IUPAC Name: 2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-methylpiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid
• SMILES: CC(C)CC(C(=O)O)N1C[C@H](CN2CCC(C)(CCCc3ccc(F)c(F)c3)CC2)[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C32H44F2N2O2/c1-23(2)18-30(31(37)38)36-21-26(27(22-36)25-9-5-4-6-10-25)20-35-16-14-32(3,15-17-35)13-7-8-24-11-12-28(33)29(34)19-24/h4-6,9-12,19,23,26-27,30H,7-8,13-18,20-22H2,1-3H3,(H,37,38)/t26-,27+,30?/m0/s1
• InChIKey: ILJHVLOKCHFEMZ-SDLWSTGNSA-N
• XLogP: 6.60
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.71
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-methylpiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid?

The IUPAC name of 2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-methylpiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid (CID 59963377) is 2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-methylpiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid.

What is the SMILES notation for 2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-methylpiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid?

The canonical SMILES for 2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-methylpiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N1C[C@H](CN2CCC(C)(CCCc3ccc(F)c(F)c3)CC2)[C@@H](c2ccccc2)C1.

What is the InChIKey of 2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-methylpiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid?

The InChIKey is ILJHVLOKCHFEMZ-SDLWSTGNSA-N. The full InChI is InChI=1S/C32H44F2N2O2/c1-23(2)18-30(31(37)38)36-21-26(27(22-36)25-9-5-4-6-10-25)20-35-16-14-32(3,15-17-35)13-7-8-24-11-12-28(33)29(34)19-24/h4-6,9-12,19,23,26-27,30H,7-8,13-18,20-22H2,1-3H3,(H,37,38)/t26-,27+,30?/m0/s1.

What are the key properties of 2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-methylpiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid?

2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-methylpiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid has a molecular weight of 526.71 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-methylpiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 59963377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).