(4R)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C28H21F3N4O3 — CID 25287450

About (4R)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4R)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 25287450) has the molecular formula C28H21F3N4O3 and a molecular weight of 518.50 g/mol. Its IUPAC name is (4R)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4R)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 25287450
• Molecular Formula: C28H21F3N4O3
• Molecular Weight: 518.50 g/mol
• Exact Mass: 518.16
• IUPAC Name: (4R)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1ccc(N2C3=C(C(=O)CCC3)[C@H](c3cccc(C(F)(F)F)c3)C(C#N)=C2n2cccc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H21F3N4O3/c1-17-10-11-21(23(14-17)35(37)38)34-22-8-5-9-24(36)26(22)25(18-6-4-7-19(15-18)28(29,30)31)20(16-32)27(34)33-12-2-3-13-33/h2-4,6-7,10-15,25H,5,8-9H2,1H3/t25-/m1/s1
• InChIKey: XFYUCPBAUGFHDM-RUZDIDTESA-N
• XLogP: 6.73
• TPSA: 92.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.50
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of (4R)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 25287450) is (4R)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for (4R)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for (4R)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc(N2C3=C(C(=O)CCC3)[C@H](c3cccc(C(F)(F)F)c3)C(C#N)=C2n2cccc2)c([N+](=O)[O-])c1.

What is the InChIKey of (4R)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is XFYUCPBAUGFHDM-RUZDIDTESA-N. The full InChI is InChI=1S/C28H21F3N4O3/c1-17-10-11-21(23(14-17)35(37)38)34-22-8-5-9-24(36)26(22)25(18-6-4-7-19(15-18)28(29,30)31)20(16-32)27(34)33-12-2-3-13-33/h2-4,6-7,10-15,25H,5,8-9H2,1H3/t25-/m1/s1.

What are the key properties of (4R)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

(4R)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 518.50 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 25287450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).