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

C28H23F3N2O2S — CID 92848773

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

(4R,7S)-2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 92848773) has the molecular formula C28H23F3N2O2S and a molecular weight of 508.57 g/mol. Its IUPAC name is (4R,7S)-2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4R,7S)-2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 92848773
• Molecular Formula: C28H23F3N2O2S
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.14
• IUPAC Name: (4R,7S)-2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccsc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1
• InChI: InChI=1S/C28H23F3N2O2S/c1-16-24(27(35)33-21-9-5-8-20(14-21)28(29,30)31)25(18-10-11-36-15-18)26-22(32-16)12-19(13-23(26)34)17-6-3-2-4-7-17/h2-11,14-15,19,25,32H,12-13H2,1H3,(H,33,35)/t19-,25-/m0/s1
• InChIKey: XZGQWZDROAKDNV-DFBJGRDBSA-N
• XLogP: 6.77
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4R,7S)-2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 92848773) is (4R,7S)-2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

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

The canonical SMILES for (4R,7S)-2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccsc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1.

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

The InChIKey is XZGQWZDROAKDNV-DFBJGRDBSA-N. The full InChI is InChI=1S/C28H23F3N2O2S/c1-16-24(27(35)33-21-9-5-8-20(14-21)28(29,30)31)25(18-10-11-36-15-18)26-22(32-16)12-19(13-23(26)34)17-6-3-2-4-7-17/h2-11,14-15,19,25,32H,12-13H2,1H3,(H,33,35)/t19-,25-/m0/s1.

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

(4R,7S)-2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 508.57 g/mol, XLogP of 6.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 92848773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).