N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-[3-(trifluoromethyl)piperazin-1-yl]-1,2-dihydropyridin-5-amine

C20H25F3N6 — CID 168936923

About N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-[3-(trifluoromethyl)piperazin-1-yl]-1,2-dihydropyridin-5-amine

N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-[3-(trifluoromethyl)piperazin-1-yl]-1,2-dihydropyridin-5-amine (PubChem CID 168936923) has the molecular formula C20H25F3N6 and a molecular weight of 406.46 g/mol. Its IUPAC name is N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-[3-(trifluoromethyl)piperazin-1-yl]-1,2-dihydropyridin-5-amine.

Molecular Properties

• Compound Name: N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-[3-(trifluoromethyl)piperazin-1-yl]-1,2-dihydropyridin-5-amine
• PubChem CID: 168936923
• Molecular Formula: C20H25F3N6
• Molecular Weight: 406.46 g/mol
• Exact Mass: 406.21
• IUPAC Name: N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-[3-(trifluoromethyl)piperazin-1-yl]-1,2-dihydropyridin-5-amine
• SMILES: C=N/C=C\N=C1/C=CC(CNC2=CNCC=C2N2CCNC(C(F)(F)F)C2)=CC1
• InChI: InChI=1S/C20H25F3N6/c1-24-8-9-26-16-4-2-15(3-5-16)12-28-17-13-25-7-6-18(17)29-11-10-27-19(14-29)20(21,22)23/h2-4,6,8-9,13,19,25,27-28H,1,5,7,10-12,14H2/b9-8-,26-16+
• InChIKey: XDNHBSLOTCTDSX-IAQDSYBBSA-N
• XLogP: 2.24
• TPSA: 64.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.46
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-[3-(trifluoromethyl)piperazin-1-yl]-1,2-dihydropyridin-5-amine?

The IUPAC name of N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-[3-(trifluoromethyl)piperazin-1-yl]-1,2-dihydropyridin-5-amine (CID 168936923) is N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-[3-(trifluoromethyl)piperazin-1-yl]-1,2-dihydropyridin-5-amine.

What is the SMILES notation for N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-[3-(trifluoromethyl)piperazin-1-yl]-1,2-dihydropyridin-5-amine?

The canonical SMILES for N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-[3-(trifluoromethyl)piperazin-1-yl]-1,2-dihydropyridin-5-amine is C=N/C=C\N=C1/C=CC(CNC2=CNCC=C2N2CCNC(C(F)(F)F)C2)=CC1.

What is the InChIKey of N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-[3-(trifluoromethyl)piperazin-1-yl]-1,2-dihydropyridin-5-amine?

The InChIKey is XDNHBSLOTCTDSX-IAQDSYBBSA-N. The full InChI is InChI=1S/C20H25F3N6/c1-24-8-9-26-16-4-2-15(3-5-16)12-28-17-13-25-7-6-18(17)29-11-10-27-19(14-29)20(21,22)23/h2-4,6,8-9,13,19,25,27-28H,1,5,7,10-12,14H2/b9-8-,26-16+.

What are the key properties of N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-[3-(trifluoromethyl)piperazin-1-yl]-1,2-dihydropyridin-5-amine?

N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-[3-(trifluoromethyl)piperazin-1-yl]-1,2-dihydropyridin-5-amine has a molecular weight of 406.46 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-[3-(trifluoromethyl)piperazin-1-yl]-1,2-dihydropyridin-5-amine is sourced from PubChem (CID 168936923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).