ethyl 2-methyl-5-oxo-6-(3-piperidin-1-ylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-1,6-naphthyridine-3-carboxylate

C27H32F3N3O3 — CID 13389018

About ethyl 2-methyl-5-oxo-6-(3-piperidin-1-ylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-1,6-naphthyridine-3-carboxylate

ethyl 2-methyl-5-oxo-6-(3-piperidin-1-ylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-1,6-naphthyridine-3-carboxylate (PubChem CID 13389018) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is ethyl 2-methyl-5-oxo-6-(3-piperidin-1-ylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-1,6-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-methyl-5-oxo-6-(3-piperidin-1-ylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-1,6-naphthyridine-3-carboxylate
• PubChem CID: 13389018
• Molecular Formula: C27H32F3N3O3
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.24
• IUPAC Name: ethyl 2-methyl-5-oxo-6-(3-piperidin-1-ylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-1,6-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2ccn(CCCN3CCCCC3)c(=O)c2C1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H32F3N3O3/c1-3-36-26(35)22-18(2)31-21-12-17-33(16-9-15-32-13-7-4-8-14-32)25(34)24(21)23(22)19-10-5-6-11-20(19)27(28,29)30/h5-6,10-12,17,23,31H,3-4,7-9,13-16H2,1-2H3
• InChIKey: SFBFRZABJVQPLE-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-oxo-6-(3-piperidin-1-ylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-1,6-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 2-methyl-5-oxo-6-(3-piperidin-1-ylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-1,6-naphthyridine-3-carboxylate (CID 13389018) is ethyl 2-methyl-5-oxo-6-(3-piperidin-1-ylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-1,6-naphthyridine-3-carboxylate.

What is the SMILES notation for ethyl 2-methyl-5-oxo-6-(3-piperidin-1-ylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-1,6-naphthyridine-3-carboxylate?

The canonical SMILES for ethyl 2-methyl-5-oxo-6-(3-piperidin-1-ylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-1,6-naphthyridine-3-carboxylate is CCOC(=O)C1=C(C)Nc2ccn(CCCN3CCCCC3)c(=O)c2C1c1ccccc1C(F)(F)F.

What is the InChIKey of ethyl 2-methyl-5-oxo-6-(3-piperidin-1-ylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-1,6-naphthyridine-3-carboxylate?

The InChIKey is SFBFRZABJVQPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-3-36-26(35)22-18(2)31-21-12-17-33(16-9-15-32-13-7-4-8-14-32)25(34)24(21)23(22)19-10-5-6-11-20(19)27(28,29)30/h5-6,10-12,17,23,31H,3-4,7-9,13-16H2,1-2H3.

What are the key properties of ethyl 2-methyl-5-oxo-6-(3-piperidin-1-ylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-1,6-naphthyridine-3-carboxylate?

ethyl 2-methyl-5-oxo-6-(3-piperidin-1-ylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-1,6-naphthyridine-3-carboxylate has a molecular weight of 503.57 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-methyl-5-oxo-6-(3-piperidin-1-ylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 13389018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).