2-[3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid

C31H39F2N3O2 — CID 20672480

About 2-[3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid

2-[3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 20672480) has the molecular formula C31H39F2N3O2 and a molecular weight of 523.67 g/mol. Its IUPAC name is 2-[3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
• PubChem CID: 20672480
• Molecular Formula: C31H39F2N3O2
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.30
• IUPAC Name: 2-[3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
• SMILES: CC(C)C(C(=O)O)N1CC(CN2CCC(CCCc3cccc(F)c3C#N)CC2)C(c2cccc(F)c2)C1
• InChI: InChI=1S/C31H39F2N3O2/c1-21(2)30(31(37)38)36-19-25(28(20-36)24-9-4-10-26(32)16-24)18-35-14-12-22(13-15-35)6-3-7-23-8-5-11-29(33)27(23)17-34/h4-5,8-11,16,21-22,25,28,30H,3,6-7,12-15,18-20H2,1-2H3,(H,37,38)
• InChIKey: HQXMPELWDUKEJX-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?

The IUPAC name of 2-[3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (CID 20672480) is 2-[3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid.

What is the SMILES notation for 2-[3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?

The canonical SMILES for 2-[3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)N1CC(CN2CCC(CCCc3cccc(F)c3C#N)CC2)C(c2cccc(F)c2)C1.

What is the InChIKey of 2-[3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?

The InChIKey is HQXMPELWDUKEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N3O2/c1-21(2)30(31(37)38)36-19-25(28(20-36)24-9-4-10-26(32)16-24)18-35-14-12-22(13-15-35)6-3-7-23-8-5-11-29(33)27(23)17-34/h4-5,8-11,16,21-22,25,28,30H,3,6-7,12-15,18-20H2,1-2H3,(H,37,38).

What are the key properties of 2-[3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?

2-[3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 523.67 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 20672480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).