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

C27H33F3N2O3 — CID 161219177

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

2-[2-methyl-4-(trifluoromethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 161219177) has the molecular formula C27H33F3N2O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is 2-[2-methyl-4-(trifluoromethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-4-(trifluoromethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 161219177
• Molecular Formula: C27H33F3N2O3
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.24
• IUPAC Name: 2-[2-methyl-4-(trifluoromethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: Cc1cc(C(F)(F)F)ccc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/C27H33F3N2O3/c1-18-16-20(27(28,29)30)10-12-23(18)25(26(33)34)32-14-13-22(17-32)35-15-5-4-7-21-11-9-19-6-2-3-8-24(19)31-21/h9-12,16,22,25H,2-8,13-15,17H2,1H3,(H,33,34)/t22-,25?/m1/s1
• InChIKey: UXGTYGJOEPAKFY-UFUCKMQHSA-N
• XLogP: 5.53
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	5.53
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-[2-methyl-4-(trifluoromethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[2-methyl-4-(trifluoromethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 161219177) is 2-[2-methyl-4-(trifluoromethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for 2-[2-methyl-4-(trifluoromethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is Cc1cc(C(F)(F)F)ccc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.

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

The InChIKey is UXGTYGJOEPAKFY-UFUCKMQHSA-N. The full InChI is InChI=1S/C27H33F3N2O3/c1-18-16-20(27(28,29)30)10-12-23(18)25(26(33)34)32-14-13-22(17-32)35-15-5-4-7-21-11-9-19-6-2-3-8-24(19)31-21/h9-12,16,22,25H,2-8,13-15,17H2,1H3,(H,33,34)/t22-,25?/m1/s1.

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

2-[2-methyl-4-(trifluoromethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 490.57 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-(trifluoromethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 161219177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).