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

C28H32F3N3O3 — CID 157282425

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

(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 157282425) has the molecular formula C28H32F3N3O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is (2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
• PubChem CID: 157282425
• Molecular Formula: C28H32F3N3O3
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.24
• IUPAC Name: (2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
• SMILES: O=C(O)[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CC(CCc3ccc4c(n3)CCCC4)C2)C1
• InChI: InChI=1S/C28H32F3N3O3/c29-28(30,31)22-9-6-20(7-10-22)25(27(36)37)33-14-13-21(17-33)26(35)34-15-18(16-34)5-11-23-12-8-19-3-1-2-4-24(19)32-23/h6-10,12,18,21,25H,1-5,11,13-17H2,(H,36,37)/t21-,25-/m1/s1
• InChIKey: QYVBTEBGJUOKOP-PXDATVDWSA-N
• XLogP: 4.52
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 157282425) is (2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

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

The canonical SMILES for (2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is O=C(O)[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CC(CCc3ccc4c(n3)CCCC4)C2)C1.

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

The InChIKey is QYVBTEBGJUOKOP-PXDATVDWSA-N. The full InChI is InChI=1S/C28H32F3N3O3/c29-28(30,31)22-9-6-20(7-10-22)25(27(36)37)33-14-13-21(17-33)26(35)34-15-18(16-34)5-11-23-12-8-19-3-1-2-4-24(19)32-23/h6-10,12,18,21,25H,1-5,11,13-17H2,(H,36,37)/t21-,25-/m1/s1.

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

(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 515.58 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 157282425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).