N-[[(4E)-4-butylidene-6-chloro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-piperazin-1-yl-1,2-dihydropyridin-5-amine

C24H32ClF2N5 — CID 168937088

About N-[[(4E)-4-butylidene-6-chloro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-piperazin-1-yl-1,2-dihydropyridin-5-amine

N-[[(4E)-4-butylidene-6-chloro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-piperazin-1-yl-1,2-dihydropyridin-5-amine (PubChem CID 168937088) has the molecular formula C24H32ClF2N5 and a molecular weight of 464.00 g/mol. Its IUPAC name is N-[[(4E)-4-butylidene-6-chloro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-piperazin-1-yl-1,2-dihydropyridin-5-amine.

Molecular Properties

• Compound Name: N-[[(4E)-4-butylidene-6-chloro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
• PubChem CID: 168937088
• Molecular Formula: C24H32ClF2N5
• Molecular Weight: 464.00 g/mol
• Exact Mass: 463.23
• IUPAC Name: N-[[(4E)-4-butylidene-6-chloro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
• SMILES: C/C=C\N=C1/C=C(CNC2=CNCC(C(F)F)=C2N2CCNCC2)C(Cl)=C/C1=C\CCC
• InChI: InChI=1S/C24H32ClF2N5/c1-3-5-6-17-12-20(25)18(13-21(17)30-7-4-2)14-31-22-16-29-15-19(24(26)27)23(22)32-10-8-28-9-11-32/h4,6-7,12-13,16,24,28-29,31H,3,5,8-11,14-15H2,1-2H3/b7-4-,17-6+,30-21+
• InChIKey: OMNLSNPEKUPEGU-IGXXFKMESA-N
• XLogP: 4.21
• TPSA: 51.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.00
LogP ≤ 5	4.21
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 N-[[(4E)-4-butylidene-6-chloro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-piperazin-1-yl-1,2-dihydropyridin-5-amine?

The IUPAC name of N-[[(4E)-4-butylidene-6-chloro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-piperazin-1-yl-1,2-dihydropyridin-5-amine (CID 168937088) is N-[[(4E)-4-butylidene-6-chloro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-piperazin-1-yl-1,2-dihydropyridin-5-amine.

What is the SMILES notation for N-[[(4E)-4-butylidene-6-chloro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-piperazin-1-yl-1,2-dihydropyridin-5-amine?

The canonical SMILES for N-[[(4E)-4-butylidene-6-chloro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-piperazin-1-yl-1,2-dihydropyridin-5-amine is C/C=C\N=C1/C=C(CNC2=CNCC(C(F)F)=C2N2CCNCC2)C(Cl)=C/C1=C\CCC.

What is the InChIKey of N-[[(4E)-4-butylidene-6-chloro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-piperazin-1-yl-1,2-dihydropyridin-5-amine?

The InChIKey is OMNLSNPEKUPEGU-IGXXFKMESA-N. The full InChI is InChI=1S/C24H32ClF2N5/c1-3-5-6-17-12-20(25)18(13-21(17)30-7-4-2)14-31-22-16-29-15-19(24(26)27)23(22)32-10-8-28-9-11-32/h4,6-7,12-13,16,24,28-29,31H,3,5,8-11,14-15H2,1-2H3/b7-4-,17-6+,30-21+.

What are the key properties of N-[[(4E)-4-butylidene-6-chloro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-piperazin-1-yl-1,2-dihydropyridin-5-amine?

N-[[(4E)-4-butylidene-6-chloro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-piperazin-1-yl-1,2-dihydropyridin-5-amine has a molecular weight of 464.00 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4E)-4-butylidene-6-chloro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-piperazin-1-yl-1,2-dihydropyridin-5-amine is sourced from PubChem (CID 168937088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).