2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butanoic acid

C27H25ClF3N5O4 — CID 68590753

About 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butanoic acid

2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butanoic acid (PubChem CID 68590753) has the molecular formula C27H25ClF3N5O4 and a molecular weight of 575.98 g/mol. Its IUPAC name is 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butanoic acid
• PubChem CID: 68590753
• Molecular Formula: C27H25ClF3N5O4
• Molecular Weight: 575.98 g/mol
• Exact Mass: 575.15
• IUPAC Name: 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butanoic acid
• SMILES: Nc1c(Cl)cc(CC(CC(=O)N2CCC(n3c(=O)[nH]c4c5ccccc5ncc43)CC2)C(=O)O)cc1C(F)(F)F
• InChI: InChI=1S/C27H25ClF3N5O4/c28-19-11-14(10-18(23(19)32)27(29,30)31)9-15(25(38)39)12-22(37)35-7-5-16(6-8-35)36-21-13-33-20-4-2-1-3-17(20)24(21)34-26(36)40/h1-4,10-11,13,15-16H,5-9,12,32H2,(H,34,40)(H,38,39)
• InChIKey: OABSCVQKXHLNBL-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 134.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.98
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butanoic acid?

The IUPAC name of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butanoic acid (CID 68590753) is 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butanoic acid.

What is the SMILES notation for 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butanoic acid?

The canonical SMILES for 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butanoic acid is Nc1c(Cl)cc(CC(CC(=O)N2CCC(n3c(=O)[nH]c4c5ccccc5ncc43)CC2)C(=O)O)cc1C(F)(F)F.

What is the InChIKey of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butanoic acid?

The InChIKey is OABSCVQKXHLNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N5O4/c28-19-11-14(10-18(23(19)32)27(29,30)31)9-15(25(38)39)12-22(37)35-7-5-16(6-8-35)36-21-13-33-20-4-2-1-3-17(20)24(21)34-26(36)40/h1-4,10-11,13,15-16H,5-9,12,32H2,(H,34,40)(H,38,39).

What are the key properties of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butanoic acid?

2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butanoic acid has a molecular weight of 575.98 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butanoic acid is sourced from PubChem (CID 68590753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).