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

C26H31F3N2O3 — CID 160605594

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

2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 160605594) has the molecular formula C26H31F3N2O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]acetic acid
• PubChem CID: 160605594
• Molecular Formula: C26H31F3N2O3
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.23
• IUPAC Name: 2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]acetic acid
• SMILES: O=C(O)C(c1cccc(C(F)(F)F)c1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/C26H31F3N2O3/c27-26(28,29)20-8-5-7-19(16-20)24(25(32)33)31-14-13-22(17-31)34-15-4-3-9-21-12-11-18-6-1-2-10-23(18)30-21/h5,7-8,11-12,16,22,24H,1-4,6,9-10,13-15,17H2,(H,32,33)/t22-,24?/m1/s1
• InChIKey: REVDQVAXMMJFGV-LETIRJCYSA-N
• XLogP: 5.22
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]acetic acid (CID 160605594) is 2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]acetic acid.

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

The canonical SMILES for 2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]acetic acid is O=C(O)C(c1cccc(C(F)(F)F)c1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.

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

The InChIKey is REVDQVAXMMJFGV-LETIRJCYSA-N. The full InChI is InChI=1S/C26H31F3N2O3/c27-26(28,29)20-8-5-7-19(16-20)24(25(32)33)31-14-13-22(17-31)34-15-4-3-9-21-12-11-18-6-1-2-10-23(18)30-21/h5,7-8,11-12,16,22,24H,1-4,6,9-10,13-15,17H2,(H,32,33)/t22-,24?/m1/s1.

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

2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 476.54 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 160605594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).