2-cyclohexyl-2-[3-[[4-[[2-(3,4-difluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

C34H45F2N3O3 — CID 22458292

About 2-cyclohexyl-2-[3-[[4-[[2-(3,4-difluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

2-cyclohexyl-2-[3-[[4-[[2-(3,4-difluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 22458292) has the molecular formula C34H45F2N3O3 and a molecular weight of 581.75 g/mol. Its IUPAC name is 2-cyclohexyl-2-[3-[[4-[[2-(3,4-difluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-cyclohexyl-2-[3-[[4-[[2-(3,4-difluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• PubChem CID: 22458292
• Molecular Formula: C34H45F2N3O3
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.34
• IUPAC Name: 2-cyclohexyl-2-[3-[[4-[[2-(3,4-difluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• SMILES: CCN(C(=O)Cc1ccc(F)c(F)c1)C1CCN(CC2CN(C(C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1
• InChI: InChI=1S/C34H45F2N3O3/c1-2-39(32(40)20-24-13-14-30(35)31(36)19-24)28-15-17-37(18-16-28)21-27-22-38(23-29(27)25-9-5-3-6-10-25)33(34(41)42)26-11-7-4-8-12-26/h3,5-6,9-10,13-14,19,26-29,33H,2,4,7-8,11-12,15-18,20-23H2,1H3,(H,41,42)
• InChIKey: SSNCUZAOAVAGNP-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[3-[[4-[[2-(3,4-difluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-cyclohexyl-2-[3-[[4-[[2-(3,4-difluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 22458292) is 2-cyclohexyl-2-[3-[[4-[[2-(3,4-difluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-cyclohexyl-2-[3-[[4-[[2-(3,4-difluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-cyclohexyl-2-[3-[[4-[[2-(3,4-difluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is CCN(C(=O)Cc1ccc(F)c(F)c1)C1CCN(CC2CN(C(C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1.

What is the InChIKey of 2-cyclohexyl-2-[3-[[4-[[2-(3,4-difluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The InChIKey is SSNCUZAOAVAGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F2N3O3/c1-2-39(32(40)20-24-13-14-30(35)31(36)19-24)28-15-17-37(18-16-28)21-27-22-38(23-29(27)25-9-5-3-6-10-25)33(34(41)42)26-11-7-4-8-12-26/h3,5-6,9-10,13-14,19,26-29,33H,2,4,7-8,11-12,15-18,20-23H2,1H3,(H,41,42).

What are the key properties of 2-cyclohexyl-2-[3-[[4-[[2-(3,4-difluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

2-cyclohexyl-2-[3-[[4-[[2-(3,4-difluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 581.75 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-2-[3-[[4-[[2-(3,4-difluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 22458292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).