(4S)-2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile

C25H21F3N4O3 — CID 1041384

About (4S)-2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile

(4S)-2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 1041384) has the molecular formula C25H21F3N4O3 and a molecular weight of 482.46 g/mol. Its IUPAC name is (4S)-2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 1041384
• Molecular Formula: C25H21F3N4O3
• Molecular Weight: 482.46 g/mol
• Exact Mass: 482.16
• IUPAC Name: (4S)-2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C(F)(F)F)C(N)=C(C#N)[C@@H]2c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H21F3N4O3/c1-24(2)11-19-22(20(33)12-24)21(14-6-5-7-15(10-14)32(34)35)16(13-29)23(30)31(19)18-9-4-3-8-17(18)25(26,27)28/h3-10,21H,11-12,30H2,1-2H3/t21-/m0/s1
• InChIKey: OODXKNLPSINJQN-NRFANRHFSA-N
• XLogP: 5.55
• TPSA: 113.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.46
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
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 (4S)-2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of (4S)-2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 1041384) is (4S)-2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C(F)(F)F)C(N)=C(C#N)[C@@H]2c1cccc([N+](=O)[O-])c1.

What is the InChIKey of (4S)-2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is OODXKNLPSINJQN-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21F3N4O3/c1-24(2)11-19-22(20(33)12-24)21(14-6-5-7-15(10-14)32(34)35)16(13-29)23(30)31(19)18-9-4-3-8-17(18)25(26,27)28/h3-10,21H,11-12,30H2,1-2H3/t21-/m0/s1.

What are the key properties of (4S)-2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?

(4S)-2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 482.46 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 1041384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).