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

C28H36F2N2O3 — CID 158454270

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

(2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 158454270) has the molecular formula C28H36F2N2O3 and a molecular weight of 486.60 g/mol. Its IUPAC name is (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 158454270
• Molecular Formula: C28H36F2N2O3
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.27
• IUPAC Name: (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
• SMILES: CC(F)(F)c1ccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCCc3ccc4c(n3)CCCC4)C2)cc1
• InChI: InChI=1S/C28H36F2N2O3/c1-28(29,30)22-13-10-21(11-14-22)26(27(33)34)32-17-16-24(19-32)35-18-6-2-3-8-23-15-12-20-7-4-5-9-25(20)31-23/h10-15,24,26H,2-9,16-19H2,1H3,(H,33,34)/t24-,26+/m1/s1
• InChIKey: RFQYJSSPIVWLFZ-RSXGOPAZSA-N
• XLogP: 5.70
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	5.70
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 (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid (CID 158454270) is (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid is CC(F)(F)c1ccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCCc3ccc4c(n3)CCCC4)C2)cc1.

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

The InChIKey is RFQYJSSPIVWLFZ-RSXGOPAZSA-N. The full InChI is InChI=1S/C28H36F2N2O3/c1-28(29,30)22-13-10-21(11-14-22)26(27(33)34)32-17-16-24(19-32)35-18-6-2-3-8-23-15-12-20-7-4-5-9-25(20)31-23/h10-15,24,26H,2-9,16-19H2,1H3,(H,33,34)/t24-,26+/m1/s1.

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

(2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 486.60 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 158454270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).