(4S,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C32H30F3N3O2 — CID 94850106

About (4S,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4S,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 94850106) has the molecular formula C32H30F3N3O2 and a molecular weight of 545.61 g/mol. Its IUPAC name is (4S,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4S,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 94850106
• Molecular Formula: C32H30F3N3O2
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.23
• IUPAC Name: (4S,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1
• InChI: InChI=1S/C32H30F3N3O2/c1-19-28(31(40)37-25-12-8-7-11-24(25)32(33,34)35)29(21-13-15-23(16-14-21)38(2)3)30-26(36-19)17-22(18-27(30)39)20-9-5-4-6-10-20/h4-16,22,29,36H,17-18H2,1-3H3,(H,37,40)/t22-,29-/m1/s1
• InChIKey: OYILOKYLBWOEPN-KPURRNSFSA-N
• XLogP: 6.77
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The IUPAC name of (4S,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 94850106) is (4S,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for (4S,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The canonical SMILES for (4S,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1.

What is the InChIKey of (4S,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The InChIKey is OYILOKYLBWOEPN-KPURRNSFSA-N. The full InChI is InChI=1S/C32H30F3N3O2/c1-19-28(31(40)37-25-12-8-7-11-24(25)32(33,34)35)29(21-13-15-23(16-14-21)38(2)3)30-26(36-19)17-22(18-27(30)39)20-9-5-4-6-10-20/h4-16,22,29,36H,17-18H2,1-3H3,(H,37,40)/t22-,29-/m1/s1.

What are the key properties of (4S,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

(4S,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 545.61 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 94850106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).