4-[3,6-dimethyl-5-[N-methyl-4-(trifluoromethoxy)anilino]azocan-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile

C28H32F3N5O2 — CID 169123134

About 4-[3,6-dimethyl-5-[N-methyl-4-(trifluoromethoxy)anilino]azocan-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile

4-[3,6-dimethyl-5-[N-methyl-4-(trifluoromethoxy)anilino]azocan-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 169123134) has the molecular formula C28H32F3N5O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is 4-[3,6-dimethyl-5-[N-methyl-4-(trifluoromethoxy)anilino]azocan-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3,6-dimethyl-5-[N-methyl-4-(trifluoromethoxy)anilino]azocan-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• PubChem CID: 169123134
• Molecular Formula: C28H32F3N5O2
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.25
• IUPAC Name: 4-[3,6-dimethyl-5-[N-methyl-4-(trifluoromethoxy)anilino]azocan-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• SMILES: Cc1ccc2c(n1)c(N1CCC(C)C(N(C)c3ccc(OC(F)(F)F)cc3)CC(C)C1)c(C#N)c(=O)n2C
• InChI: InChI=1S/C28H32F3N5O2/c1-17-14-24(34(4)20-7-9-21(10-8-20)38-28(29,30)31)18(2)12-13-36(16-17)26-22(15-32)27(37)35(5)23-11-6-19(3)33-25(23)26/h6-11,17-18,24H,12-14,16H2,1-5H3
• InChIKey: WDRZQBNFDIQXSH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 74.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3,6-dimethyl-5-[N-methyl-4-(trifluoromethoxy)anilino]azocan-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The IUPAC name of 4-[3,6-dimethyl-5-[N-methyl-4-(trifluoromethoxy)anilino]azocan-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 169123134) is 4-[3,6-dimethyl-5-[N-methyl-4-(trifluoromethoxy)anilino]azocan-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

What is the SMILES notation for 4-[3,6-dimethyl-5-[N-methyl-4-(trifluoromethoxy)anilino]azocan-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The canonical SMILES for 4-[3,6-dimethyl-5-[N-methyl-4-(trifluoromethoxy)anilino]azocan-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile is Cc1ccc2c(n1)c(N1CCC(C)C(N(C)c3ccc(OC(F)(F)F)cc3)CC(C)C1)c(C#N)c(=O)n2C.

What is the InChIKey of 4-[3,6-dimethyl-5-[N-methyl-4-(trifluoromethoxy)anilino]azocan-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The InChIKey is WDRZQBNFDIQXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c1-17-14-24(34(4)20-7-9-21(10-8-20)38-28(29,30)31)18(2)12-13-36(16-17)26-22(15-32)27(37)35(5)23-11-6-19(3)33-25(23)26/h6-11,17-18,24H,12-14,16H2,1-5H3.

What are the key properties of 4-[3,6-dimethyl-5-[N-methyl-4-(trifluoromethoxy)anilino]azocan-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

4-[3,6-dimethyl-5-[N-methyl-4-(trifluoromethoxy)anilino]azocan-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 527.59 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,6-dimethyl-5-[N-methyl-4-(trifluoromethoxy)anilino]azocan-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 169123134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).