(5S,8S)-2-fluoro-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide

C18H15F5N2O2 — CID 162458083

About (5S,8S)-2-fluoro-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide

(5S,8S)-2-fluoro-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide (PubChem CID 162458083) has the molecular formula C18H15F5N2O2 and a molecular weight of 386.32 g/mol. Its IUPAC name is (5S,8S)-2-fluoro-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide.

Molecular Properties

• Compound Name: (5S,8S)-2-fluoro-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide
• PubChem CID: 162458083
• Molecular Formula: C18H15F5N2O2
• Molecular Weight: 386.32 g/mol
• Exact Mass: 386.11
• IUPAC Name: (5S,8S)-2-fluoro-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide
• SMILES: O=C(NCc1ccc(F)cc1C(F)(F)F)[C@H]1CC[C@H](O)c2nc(F)ccc21
• InChI: InChI=1S/C18H15F5N2O2/c19-10-2-1-9(13(7-10)18(21,22)23)8-24-17(27)12-3-5-14(26)16-11(12)4-6-15(20)25-16/h1-2,4,6-7,12,14,26H,3,5,8H2,(H,24,27)/t12-,14-/m0/s1
• InChIKey: YSTIKSPTJIWTFT-JSGCOSHPSA-N
• XLogP: 3.61
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.32
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-2-fluoro-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide?

The IUPAC name of (5S,8S)-2-fluoro-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide (CID 162458083) is (5S,8S)-2-fluoro-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide.

What is the SMILES notation for (5S,8S)-2-fluoro-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide?

The canonical SMILES for (5S,8S)-2-fluoro-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide is O=C(NCc1ccc(F)cc1C(F)(F)F)[C@H]1CC[C@H](O)c2nc(F)ccc21.

What is the InChIKey of (5S,8S)-2-fluoro-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide?

The InChIKey is YSTIKSPTJIWTFT-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H15F5N2O2/c19-10-2-1-9(13(7-10)18(21,22)23)8-24-17(27)12-3-5-14(26)16-11(12)4-6-15(20)25-16/h1-2,4,6-7,12,14,26H,3,5,8H2,(H,24,27)/t12-,14-/m0/s1.

What are the key properties of (5S,8S)-2-fluoro-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide?

(5S,8S)-2-fluoro-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide has a molecular weight of 386.32 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S)-2-fluoro-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide is sourced from PubChem (CID 162458083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).