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

C30H24BrF3N2O2 — CID 98127706

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

(4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 98127706) has the molecular formula C30H24BrF3N2O2 and a molecular weight of 581.43 g/mol. Its IUPAC name is (4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 98127706
• Molecular Formula: C30H24BrF3N2O2
• Molecular Weight: 581.43 g/mol
• Exact Mass: 580.10
• IUPAC Name: (4S,7S)-4-(4-bromophenyl)-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(Br)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1
• InChI: InChI=1S/C30H24BrF3N2O2/c1-17-26(29(38)36-23-10-6-5-9-22(23)30(32,33)34)27(19-11-13-21(31)14-12-19)28-24(35-17)15-20(16-25(28)37)18-7-3-2-4-8-18/h2-14,20,27,35H,15-16H2,1H3,(H,36,38)/t20-,27+/m0/s1
• InChIKey: ZTCJSNNBQMAOMF-CCLHPLFOSA-N
• XLogP: 7.47
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.43
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 98127706) is (4S,7S)-4-(4-bromophenyl)-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,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The canonical SMILES for (4S,7S)-4-(4-bromophenyl)-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(Br)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1.

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

The InChIKey is ZTCJSNNBQMAOMF-CCLHPLFOSA-N. The full InChI is InChI=1S/C30H24BrF3N2O2/c1-17-26(29(38)36-23-10-6-5-9-22(23)30(32,33)34)27(19-11-13-21(31)14-12-19)28-24(35-17)15-20(16-25(28)37)18-7-3-2-4-8-18/h2-14,20,27,35H,15-16H2,1H3,(H,36,38)/t20-,27+/m0/s1.

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

(4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 581.43 g/mol, XLogP of 7.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 98127706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).