2-[(5S)-2-(3,4-difluoro-2-methoxyphenyl)-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C23H20F5N3O3 — CID 177193271

About 2-[(5S)-2-(3,4-difluoro-2-methoxyphenyl)-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

2-[(5S)-2-(3,4-difluoro-2-methoxyphenyl)-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 177193271) has the molecular formula C23H20F5N3O3 and a molecular weight of 481.42 g/mol. Its IUPAC name is 2-[(5S)-2-(3,4-difluoro-2-methoxyphenyl)-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(5S)-2-(3,4-difluoro-2-methoxyphenyl)-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
• PubChem CID: 177193271
• Molecular Formula: C23H20F5N3O3
• Molecular Weight: 481.42 g/mol
• Exact Mass: 481.14
• IUPAC Name: 2-[(5S)-2-(3,4-difluoro-2-methoxyphenyl)-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
• SMILES: COc1c(C2CC[C@H](C(F)(F)F)CC2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1F
• InChI: InChI=1S/C23H20F5N3O3/c1-34-21-12(4-5-14(24)19(21)25)11-3-2-10(23(26,27)28)8-13(11)16-9-17(32)18-15(31-16)6-7-30-20(18)22(29)33/h4-7,9-11,13H,2-3,8H2,1H3,(H2,29,33)(H,31,32)/t10-,11?,13?/m0/s1
• InChIKey: USQYVPMAKOPHAV-ZBOXLXRLSA-N
• XLogP: 4.54
• TPSA: 98.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.42
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-(3,4-difluoro-2-methoxyphenyl)-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?

The IUPAC name of 2-[(5S)-2-(3,4-difluoro-2-methoxyphenyl)-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 177193271) is 2-[(5S)-2-(3,4-difluoro-2-methoxyphenyl)-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

What is the SMILES notation for 2-[(5S)-2-(3,4-difluoro-2-methoxyphenyl)-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?

The canonical SMILES for 2-[(5S)-2-(3,4-difluoro-2-methoxyphenyl)-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is COc1c(C2CC[C@H](C(F)(F)F)CC2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1F.

What is the InChIKey of 2-[(5S)-2-(3,4-difluoro-2-methoxyphenyl)-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?

The InChIKey is USQYVPMAKOPHAV-ZBOXLXRLSA-N. The full InChI is InChI=1S/C23H20F5N3O3/c1-34-21-12(4-5-14(24)19(21)25)11-3-2-10(23(26,27)28)8-13(11)16-9-17(32)18-15(31-16)6-7-30-20(18)22(29)33/h4-7,9-11,13H,2-3,8H2,1H3,(H2,29,33)(H,31,32)/t10-,11?,13?/m0/s1.

What are the key properties of 2-[(5S)-2-(3,4-difluoro-2-methoxyphenyl)-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?

2-[(5S)-2-(3,4-difluoro-2-methoxyphenyl)-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 481.42 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-2-(3,4-difluoro-2-methoxyphenyl)-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 177193271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).