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

C26H27F3N2O2S — CID 1340201

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

(4S)-4-(5-tert-butylthiophen-2-yl)-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 1340201) has the molecular formula C26H27F3N2O2S and a molecular weight of 488.58 g/mol. Its IUPAC name is (4S)-4-(5-tert-butylthiophen-2-yl)-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-(5-tert-butylthiophen-2-yl)-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 1340201
• Molecular Formula: C26H27F3N2O2S
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.17
• IUPAC Name: (4S)-4-(5-tert-butylthiophen-2-yl)-2-methyl-5-oxo-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](c2ccc(C(C)(C)C)s2)C2=C(CCCC2=O)N1
• InChI: InChI=1S/C26H27F3N2O2S/c1-14-21(24(33)31-16-8-5-7-15(13-16)26(27,28)29)23(19-11-12-20(34-19)25(2,3)4)22-17(30-14)9-6-10-18(22)32/h5,7-8,11-13,23,30H,6,9-10H2,1-4H3,(H,31,33)/t23-/m1/s1
• InChIKey: PTSGPZRRSZQUSZ-HSZRJFAPSA-N
• XLogP: 6.67
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S)-4-(5-tert-butylthiophen-2-yl)-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 1340201) is (4S)-4-(5-tert-butylthiophen-2-yl)-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

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

The canonical SMILES for (4S)-4-(5-tert-butylthiophen-2-yl)-2-methyl-5-oxo-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](c2ccc(C(C)(C)C)s2)C2=C(CCCC2=O)N1.

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

The InChIKey is PTSGPZRRSZQUSZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27F3N2O2S/c1-14-21(24(33)31-16-8-5-7-15(13-16)26(27,28)29)23(19-11-12-20(34-19)25(2,3)4)22-17(30-14)9-6-10-18(22)32/h5,7-8,11-13,23,30H,6,9-10H2,1-4H3,(H,31,33)/t23-/m1/s1.

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

(4S)-4-(5-tert-butylthiophen-2-yl)-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 488.58 g/mol, XLogP of 6.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(5-tert-butylthiophen-2-yl)-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 1340201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).