2-[2-(4,4-difluorocyclohexyl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C33H44F2N2O4 — CID 159238146

About 2-[2-(4,4-difluorocyclohexyl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-[2-(4,4-difluorocyclohexyl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 159238146) has the molecular formula C33H44F2N2O4 and a molecular weight of 570.72 g/mol. Its IUPAC name is 2-[2-(4,4-difluorocyclohexyl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(4,4-difluorocyclohexyl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 159238146
• Molecular Formula: C33H44F2N2O4
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.33
• IUPAC Name: 2-[2-(4,4-difluorocyclohexyl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: COc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(C)ccc3C3CCC(F)(F)CC3)C2)nc2c1CCCC2
• InChI: InChI=1S/C33H44F2N2O4/c1-22-10-11-26(23-12-15-33(34,35)16-13-23)28(19-22)31(32(38)39)37-17-14-25(21-37)41-18-6-5-7-24-20-30(40-2)27-8-3-4-9-29(27)36-24/h10-11,19-20,23,25,31H,3-9,12-18,21H2,1-2H3,(H,38,39)/t25-,31?/m1/s1
• InChIKey: GIRHJIGPZGXUPC-KZQYXEPFSA-N
• XLogP: 6.81
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-difluorocyclohexyl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[2-(4,4-difluorocyclohexyl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 159238146) is 2-[2-(4,4-difluorocyclohexyl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-[2-(4,4-difluorocyclohexyl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-[2-(4,4-difluorocyclohexyl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is COc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(C)ccc3C3CCC(F)(F)CC3)C2)nc2c1CCCC2.

What is the InChIKey of 2-[2-(4,4-difluorocyclohexyl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is GIRHJIGPZGXUPC-KZQYXEPFSA-N. The full InChI is InChI=1S/C33H44F2N2O4/c1-22-10-11-26(23-12-15-33(34,35)16-13-23)28(19-22)31(32(38)39)37-17-14-25(21-37)41-18-6-5-7-24-20-30(40-2)27-8-3-4-9-29(27)36-24/h10-11,19-20,23,25,31H,3-9,12-18,21H2,1-2H3,(H,38,39)/t25-,31?/m1/s1.

What are the key properties of 2-[2-(4,4-difluorocyclohexyl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

2-[2-(4,4-difluorocyclohexyl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 570.72 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4,4-difluorocyclohexyl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 159238146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).