3-(difluoromethyl)-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine

C23H31F2N5 — CID 168936998

About 3-(difluoromethyl)-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine

3-(difluoromethyl)-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine (PubChem CID 168936998) has the molecular formula C23H31F2N5 and a molecular weight of 415.53 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine.

Molecular Properties

• Compound Name: 3-(difluoromethyl)-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
• PubChem CID: 168936998
• Molecular Formula: C23H31F2N5
• Molecular Weight: 415.53 g/mol
• Exact Mass: 415.25
• IUPAC Name: 3-(difluoromethyl)-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
• SMILES: C/C=C\N=C1/C=C(CNC2=CNCC(C(F)F)=C2N2CCNCC2)C=C/C1=C\CC
• InChI: InChI=1S/C23H31F2N5/c1-3-5-18-7-6-17(13-20(18)28-8-4-2)14-29-21-16-27-15-19(23(24)25)22(21)30-11-9-26-10-12-30/h4-8,13,16,23,26-27,29H,3,9-12,14-15H2,1-2H3/b8-4-,18-5+,28-20+
• InChIKey: FAEINQZHWSWFAT-DJMPHDOGSA-N
• XLogP: 3.25
• TPSA: 51.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.53
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine?

The IUPAC name of 3-(difluoromethyl)-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine (CID 168936998) is 3-(difluoromethyl)-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine.

What is the SMILES notation for 3-(difluoromethyl)-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine?

The canonical SMILES for 3-(difluoromethyl)-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine is C/C=C\N=C1/C=C(CNC2=CNCC(C(F)F)=C2N2CCNCC2)C=C/C1=C\CC.

What is the InChIKey of 3-(difluoromethyl)-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine?

The InChIKey is FAEINQZHWSWFAT-DJMPHDOGSA-N. The full InChI is InChI=1S/C23H31F2N5/c1-3-5-18-7-6-17(13-20(18)28-8-4-2)14-29-21-16-27-15-19(23(24)25)22(21)30-11-9-26-10-12-30/h4-8,13,16,23,26-27,29H,3,9-12,14-15H2,1-2H3/b8-4-,18-5+,28-20+.

What are the key properties of 3-(difluoromethyl)-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine?

3-(difluoromethyl)-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine has a molecular weight of 415.53 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethyl)-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine is sourced from PubChem (CID 168936998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).