5-(2,4-difluorophenyl)-6,6-difluoro-1-imino-5-methoxy-6-[5-[4-(trifluoromethoxy)cyclohexen-1-yl]-2-pyridinyl]hex-2-en-3-amine

C25H24F7N3O2 — CID 162564750

About 5-(2,4-difluorophenyl)-6,6-difluoro-1-imino-5-methoxy-6-[5-[4-(trifluoromethoxy)cyclohexen-1-yl]-2-pyridinyl]hex-2-en-3-amine

5-(2,4-difluorophenyl)-6,6-difluoro-1-imino-5-methoxy-6-[5-[4-(trifluoromethoxy)cyclohexen-1-yl]-2-pyridinyl]hex-2-en-3-amine (PubChem CID 162564750) has the molecular formula C25H24F7N3O2 and a molecular weight of 531.47 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-6,6-difluoro-1-imino-5-methoxy-6-[5-[4-(trifluoromethoxy)cyclohexen-1-yl]-2-pyridinyl]hex-2-en-3-amine.

Molecular Properties

• Compound Name: 5-(2,4-difluorophenyl)-6,6-difluoro-1-imino-5-methoxy-6-[5-[4-(trifluoromethoxy)cyclohexen-1-yl]-2-pyridinyl]hex-2-en-3-amine
• PubChem CID: 162564750
• Molecular Formula: C25H24F7N3O2
• Molecular Weight: 531.47 g/mol
• Exact Mass: 531.18
• IUPAC Name: 5-(2,4-difluorophenyl)-6,6-difluoro-1-imino-5-methoxy-6-[5-[4-(trifluoromethoxy)cyclohexen-1-yl]-2-pyridinyl]hex-2-en-3-amine
• SMILES: [H]/N=C/C=C(N)CC(OC)(c1ccc(F)cc1F)C(F)(F)c1ccc(C2=CCC(OC(F)(F)F)CC2)cn1
• InChI: InChI=1S/C25H24F7N3O2/c1-36-23(13-18(34)10-11-33,20-8-5-17(26)12-21(20)27)24(28,29)22-9-4-16(14-35-22)15-2-6-19(7-3-15)37-25(30,31)32/h2,4-5,8-12,14,19,33H,3,6-7,13,34H2,1H3/b18-10?,33-11+
• InChIKey: CLFMOONKKVJILB-CKPBWHPASA-N
• XLogP: 6.35
• TPSA: 81.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.47
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
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 5-(2,4-difluorophenyl)-6,6-difluoro-1-imino-5-methoxy-6-[5-[4-(trifluoromethoxy)cyclohexen-1-yl]-2-pyridinyl]hex-2-en-3-amine?

The IUPAC name of 5-(2,4-difluorophenyl)-6,6-difluoro-1-imino-5-methoxy-6-[5-[4-(trifluoromethoxy)cyclohexen-1-yl]-2-pyridinyl]hex-2-en-3-amine (CID 162564750) is 5-(2,4-difluorophenyl)-6,6-difluoro-1-imino-5-methoxy-6-[5-[4-(trifluoromethoxy)cyclohexen-1-yl]-2-pyridinyl]hex-2-en-3-amine.

What is the SMILES notation for 5-(2,4-difluorophenyl)-6,6-difluoro-1-imino-5-methoxy-6-[5-[4-(trifluoromethoxy)cyclohexen-1-yl]-2-pyridinyl]hex-2-en-3-amine?

The canonical SMILES for 5-(2,4-difluorophenyl)-6,6-difluoro-1-imino-5-methoxy-6-[5-[4-(trifluoromethoxy)cyclohexen-1-yl]-2-pyridinyl]hex-2-en-3-amine is [H]/N=C/C=C(N)CC(OC)(c1ccc(F)cc1F)C(F)(F)c1ccc(C2=CCC(OC(F)(F)F)CC2)cn1.

What is the InChIKey of 5-(2,4-difluorophenyl)-6,6-difluoro-1-imino-5-methoxy-6-[5-[4-(trifluoromethoxy)cyclohexen-1-yl]-2-pyridinyl]hex-2-en-3-amine?

The InChIKey is CLFMOONKKVJILB-CKPBWHPASA-N. The full InChI is InChI=1S/C25H24F7N3O2/c1-36-23(13-18(34)10-11-33,20-8-5-17(26)12-21(20)27)24(28,29)22-9-4-16(14-35-22)15-2-6-19(7-3-15)37-25(30,31)32/h2,4-5,8-12,14,19,33H,3,6-7,13,34H2,1H3/b18-10?,33-11+.

What are the key properties of 5-(2,4-difluorophenyl)-6,6-difluoro-1-imino-5-methoxy-6-[5-[4-(trifluoromethoxy)cyclohexen-1-yl]-2-pyridinyl]hex-2-en-3-amine?

5-(2,4-difluorophenyl)-6,6-difluoro-1-imino-5-methoxy-6-[5-[4-(trifluoromethoxy)cyclohexen-1-yl]-2-pyridinyl]hex-2-en-3-amine has a molecular weight of 531.47 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-difluorophenyl)-6,6-difluoro-1-imino-5-methoxy-6-[5-[4-(trifluoromethoxy)cyclohexen-1-yl]-2-pyridinyl]hex-2-en-3-amine is sourced from PubChem (CID 162564750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).