(Z)-N-[1-[3-butyl-1-[(5,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-6-methylidene-3H-pyridazin-5-yl]ethenyl]-6,6,6-trifluoro-3-imino-2-methylidene-5-(methylideneamino)hex-4-en-1-amine

C27H34F5N5 — CID 130242738

IUPAC(Z)-N-[1-[3-butyl-1-[(5,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-6-methylidene-3H-pyridazin-5-yl]ethenyl]-6,6,6-trifluoro-3-imino-2-methylidene-5-(methylideneamino)hex-4-en-1-amine
SMILES[H]/N=C(\C=C(/N=C)C(F)(F)F)C(=C)CNC(=C)C1=CC(CCCC)N(C)N(CC2=CCCC(F)=C2F)C1=C
InChIInChI=1S/C27H34F5N5/c1-7-8-11-21-13-22(18(3)35-15-17(2)24(33)14-25(34-5)27(30,31)32)19(4)37(36(21)6)16-20-10-9-12-23(28)26(20)29/h10,13-14,21,33,35H,2-5,7-9,11-12,15-16H2,1,6H3/b25-14-,33-24+
InChIKeyKUMXGWGANBFJRH-BUEINSEXSA-N
MW523.59 g/mol
LogP6.84
Rot. Bonds12

About (Z)-N-[1-[3-butyl-1-[(5,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-6-methylidene-3H-pyridazin-5-yl]ethenyl]-6,6,6-trifluoro-3-imino-2-methylidene-5-(methylideneamino)hex-4-en-1-amine

(Z)-N-[1-[3-butyl-1-[(5,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-6-methylidene-3H-pyridazin-5-yl]ethenyl]-6,6,6-trifluoro-3-imino-2-methylidene-5-(methylideneamino)hex-4-en-1-amine (PubChem CID 130242738) has the molecular formula C27H34F5N5 and a molecular weight of 523.59 g/mol. Its IUPAC name is (Z)-N-[1-[3-butyl-1-[(5,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-6-methylidene-3H-pyridazin-5-yl]ethenyl]-6,6,6-trifluoro-3-imino-2-methylidene-5-(methylideneamino)hex-4-en-1-amine.

Molecular Properties

Compound Name(Z)-N-[1-[3-butyl-1-[(5,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-6-methylidene-3H-pyridazin-5-yl]ethenyl]-6,6,6-trifluoro-3-imino-2-methylidene-5-(methylideneamino)hex-4-en-1-amine
PubChem CID130242738
Molecular FormulaC27H34F5N5
Molecular Weight523.59 g/mol
Exact Mass523.27
IUPAC Name(Z)-N-[1-[3-butyl-1-[(5,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-6-methylidene-3H-pyridazin-5-yl]ethenyl]-6,6,6-trifluoro-3-imino-2-methylidene-5-(methylideneamino)hex-4-en-1-amine
SMILES[H]/N=C(\C=C(/N=C)C(F)(F)F)C(=C)CNC(=C)C1=CC(CCCC)N(C)N(CC2=CCCC(F)=C2F)C1=C
InChIInChI=1S/C27H34F5N5/c1-7-8-11-21-13-22(18(3)35-15-17(2)24(33)14-25(34-5)27(30,31)32)19(4)37(36(21)6)16-20-10-9-12-23(28)26(20)29/h10,13-14,21,33,35H,2-5,7-9,11-12,15-16H2,1,6H3/b25-14-,33-24+
InChIKeyKUMXGWGANBFJRH-BUEINSEXSA-N
XLogP6.84
TPSA54.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-N-[1-[3-butyl-1-[(5,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-6-methylidene-3H-pyridazin-5-yl]ethenyl]-6,6,6-trifluoro-3-imino-2-methylidene-5-(methylideneamino)hex-4-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-[3-butyl-1-[(5,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-6-methylidene-3H-pyridazin-5-yl]ethenyl]-6,6,6-trifluoro-3-imino-2-methylidene-5-(methylideneamino)hex-4-en-1-amine?
The IUPAC name of (Z)-N-[1-[3-butyl-1-[(5,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-6-methylidene-3H-pyridazin-5-yl]ethenyl]-6,6,6-trifluoro-3-imino-2-methylidene-5-(methylideneamino)hex-4-en-1-amine (CID 130242738) is (Z)-N-[1-[3-butyl-1-[(5,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-6-methylidene-3H-pyridazin-5-yl]ethenyl]-6,6,6-trifluoro-3-imino-2-methylidene-5-(methylideneamino)hex-4-en-1-amine.
What is the SMILES notation for (Z)-N-[1-[3-butyl-1-[(5,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-6-methylidene-3H-pyridazin-5-yl]ethenyl]-6,6,6-trifluoro-3-imino-2-methylidene-5-(methylideneamino)hex-4-en-1-amine?
The canonical SMILES for (Z)-N-[1-[3-butyl-1-[(5,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-6-methylidene-3H-pyridazin-5-yl]ethenyl]-6,6,6-trifluoro-3-imino-2-methylidene-5-(methylideneamino)hex-4-en-1-amine is [H]/N=C(\C=C(/N=C)C(F)(F)F)C(=C)CNC(=C)C1=CC(CCCC)N(C)N(CC2=CCCC(F)=C2F)C1=C.
What is the InChIKey of (Z)-N-[1-[3-butyl-1-[(5,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-6-methylidene-3H-pyridazin-5-yl]ethenyl]-6,6,6-trifluoro-3-imino-2-methylidene-5-(methylideneamino)hex-4-en-1-amine?
The InChIKey is KUMXGWGANBFJRH-BUEINSEXSA-N. The full InChI is InChI=1S/C27H34F5N5/c1-7-8-11-21-13-22(18(3)35-15-17(2)24(33)14-25(34-5)27(30,31)32)19(4)37(36(21)6)16-20-10-9-12-23(28)26(20)29/h10,13-14,21,33,35H,2-5,7-9,11-12,15-16H2,1,6H3/b25-14-,33-24+.
What are the key properties of (Z)-N-[1-[3-butyl-1-[(5,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-6-methylidene-3H-pyridazin-5-yl]ethenyl]-6,6,6-trifluoro-3-imino-2-methylidene-5-(methylideneamino)hex-4-en-1-amine?
(Z)-N-[1-[3-butyl-1-[(5,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-6-methylidene-3H-pyridazin-5-yl]ethenyl]-6,6,6-trifluoro-3-imino-2-methylidene-5-(methylideneamino)hex-4-en-1-amine has a molecular weight of 523.59 g/mol, XLogP of 6.84, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-[3-butyl-1-[(5,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-6-methylidene-3H-pyridazin-5-yl]ethenyl]-6,6,6-trifluoro-3-imino-2-methylidene-5-(methylideneamino)hex-4-en-1-amine is sourced from PubChem (CID 130242738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).