8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C26H28F3N5O — CID 146529623

About 8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146529623) has the molecular formula C26H28F3N5O and a molecular weight of 483.54 g/mol. Its IUPAC name is 8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• PubChem CID: 146529623
• Molecular Formula: C26H28F3N5O
• Molecular Weight: 483.54 g/mol
• Exact Mass: 483.22
• IUPAC Name: 8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• SMILES: CC[C@H]1CN(C(C)c2ccc(C(F)(F)F)cc2)[C@H](C)CN1c1cc(=O)n(C)c2ccc(C#N)nc12
• InChI: InChI=1S/C26H28F3N5O/c1-5-21-15-33(17(3)18-6-8-19(9-7-18)26(27,28)29)16(2)14-34(21)23-12-24(35)32(4)22-11-10-20(13-30)31-25(22)23/h6-12,16-17,21H,5,14-15H2,1-4H3/t16-,17?,21+/m1/s1
• InChIKey: MCDDOSKHERRBBO-PQLKOCLTSA-N
• XLogP: 4.87
• TPSA: 65.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.54
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The IUPAC name of 8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146529623) is 8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

What is the SMILES notation for 8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The canonical SMILES for 8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CC[C@H]1CN(C(C)c2ccc(C(F)(F)F)cc2)[C@H](C)CN1c1cc(=O)n(C)c2ccc(C#N)nc12.

What is the InChIKey of 8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The InChIKey is MCDDOSKHERRBBO-PQLKOCLTSA-N. The full InChI is InChI=1S/C26H28F3N5O/c1-5-21-15-33(17(3)18-6-8-19(9-7-18)26(27,28)29)16(2)14-34(21)23-12-24(35)32(4)22-11-10-20(13-30)31-25(22)23/h6-12,16-17,21H,5,14-15H2,1-4H3/t16-,17?,21+/m1/s1.

What are the key properties of 8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 483.54 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146529623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).