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

C52H62F6N4O6 — CID 157209726

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

(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid (PubChem CID 157209726) has the molecular formula C52H62F6N4O6 and a molecular weight of 953.08 g/mol. Its IUPAC name is (2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid
• PubChem CID: 157209726
• Molecular Formula: C52H62F6N4O6
• Molecular Weight: 953.08 g/mol
• Exact Mass: 952.46
• IUPAC Name: (2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid
• SMILES: O=C(O)[C@@H](c1ccccc1C(F)(F)F)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.O=C(O)[C@H](c1ccccc1C(F)(F)F)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/2C26H31F3N2O3/c2*27-26(28,29)22-10-3-2-9-21(22)24(25(32)33)31-15-14-20(17-31)34-16-6-5-8-19-13-12-18-7-1-4-11-23(18)30-19/h2*2-3,9-10,12-13,20,24H,1,4-8,11,14-17H2,(H,32,33)/t20-,24+;20-,24-/m11/s1
• InChIKey: ARTFTUBCCULQEB-OBAQSRHWSA-N
• XLogP: 10.44
• TPSA: 125.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.08
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid (CID 157209726) is (2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid.

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

The canonical SMILES for (2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid is O=C(O)[C@@H](c1ccccc1C(F)(F)F)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.O=C(O)[C@H](c1ccccc1C(F)(F)F)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.

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

The InChIKey is ARTFTUBCCULQEB-OBAQSRHWSA-N. The full InChI is InChI=1S/2C26H31F3N2O3/c2*27-26(28,29)22-10-3-2-9-21(22)24(25(32)33)31-15-14-20(17-31)34-16-6-5-8-19-13-12-18-7-1-4-11-23(18)30-19/h2*2-3,9-10,12-13,20,24H,1,4-8,11,14-17H2,(H,32,33)/t20-,24+;20-,24-/m11/s1.

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

(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 953.08 g/mol, XLogP of 10.44, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 157209726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).