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

C34H44FN3O2 — CID 20672483

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

2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 20672483) has the molecular formula C34H44FN3O2 and a molecular weight of 545.74 g/mol. Its IUPAC name is 2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

• Compound Name: 2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
• PubChem CID: 20672483
• Molecular Formula: C34H44FN3O2
• Molecular Weight: 545.74 g/mol
• Exact Mass: 545.34
• IUPAC Name: 2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
• SMILES: N#Cc1ccccc1CCCC1CCN(CC2CN(C(C(=O)O)C3CCCCC3)CC2c2cccc(F)c2)CC1
• InChI: InChI=1S/C34H44FN3O2/c35-31-15-7-14-28(20-31)32-24-38(33(34(39)40)27-10-2-1-3-11-27)23-30(32)22-37-18-16-25(17-19-37)8-6-13-26-9-4-5-12-29(26)21-36/h4-5,7,9,12,14-15,20,25,27,30,32-33H,1-3,6,8,10-11,13,16-19,22-24H2,(H,39,40)
• InChIKey: MSPARUSPZXJFLY-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.74
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 20672483) is 2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid.

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

The canonical SMILES for 2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid is N#Cc1ccccc1CCCC1CCN(CC2CN(C(C(=O)O)C3CCCCC3)CC2c2cccc(F)c2)CC1.

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

The InChIKey is MSPARUSPZXJFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44FN3O2/c35-31-15-7-14-28(20-31)32-24-38(33(34(39)40)27-10-2-1-3-11-27)23-30(32)22-37-18-16-25(17-19-37)8-6-13-26-9-4-5-12-29(26)21-36/h4-5,7,9,12,14-15,20,25,27,30,32-33H,1-3,6,8,10-11,13,16-19,22-24H2,(H,39,40).

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

2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 545.74 g/mol, XLogP of 6.48, 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-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 20672483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).