(2E,4E,6Z)-8-[2-fluoro-4-(4-methoxypiperidine-1-carbonyl)phenyl]-8-imino-4-methylocta-2,4,6-trienamide

C22H26FN3O3 — CID 137412323

IUPAC(2E,4E,6Z)-8-[2-fluoro-4-(4-methoxypiperidine-1-carbonyl)phenyl]-8-imino-4-methylocta-2,4,6-trienamide
SMILES[H]/N=C(\C=C/C=C(C)/C=C/C(N)=O)c1ccc(C(=O)N2CCC(OC)CC2)cc1F
InChIInChI=1S/C22H26FN3O3/c1-15(6-9-21(25)27)4-3-5-20(24)18-8-7-16(14-19(18)23)22(28)26-12-10-17(29-2)11-13-26/h3-9,14,17,24H,10-13H2,1-2H3,(H2,25,27)/b5-3-,9-6+,15-4+,24-20+
InChIKeyMZAQUELCBHEFGW-KXUVKBHRSA-N
MW399.47 g/mol
LogP2.99
Rot. Bonds7

About (2E,4E,6Z)-8-[2-fluoro-4-(4-methoxypiperidine-1-carbonyl)phenyl]-8-imino-4-methylocta-2,4,6-trienamide

(2E,4E,6Z)-8-[2-fluoro-4-(4-methoxypiperidine-1-carbonyl)phenyl]-8-imino-4-methylocta-2,4,6-trienamide (PubChem CID 137412323) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is (2E,4E,6Z)-8-[2-fluoro-4-(4-methoxypiperidine-1-carbonyl)phenyl]-8-imino-4-methylocta-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4E,6Z)-8-[2-fluoro-4-(4-methoxypiperidine-1-carbonyl)phenyl]-8-imino-4-methylocta-2,4,6-trienamide
PubChem CID137412323
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name(2E,4E,6Z)-8-[2-fluoro-4-(4-methoxypiperidine-1-carbonyl)phenyl]-8-imino-4-methylocta-2,4,6-trienamide
SMILES[H]/N=C(\C=C/C=C(C)/C=C/C(N)=O)c1ccc(C(=O)N2CCC(OC)CC2)cc1F
InChIInChI=1S/C22H26FN3O3/c1-15(6-9-21(25)27)4-3-5-20(24)18-8-7-16(14-19(18)23)22(28)26-12-10-17(29-2)11-13-26/h3-9,14,17,24H,10-13H2,1-2H3,(H2,25,27)/b5-3-,9-6+,15-4+,24-20+
InChIKeyMZAQUELCBHEFGW-KXUVKBHRSA-N
XLogP2.99
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6Z)-8-[2-fluoro-4-(4-methoxypiperidine-1-carbonyl)phenyl]-8-imino-4-methylocta-2,4,6-trienamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-8-[2-fluoro-4-(4-methoxypiperidine-1-carbonyl)phenyl]-8-imino-4-methylocta-2,4,6-trienamide?
The IUPAC name of (2E,4E,6Z)-8-[2-fluoro-4-(4-methoxypiperidine-1-carbonyl)phenyl]-8-imino-4-methylocta-2,4,6-trienamide (CID 137412323) is (2E,4E,6Z)-8-[2-fluoro-4-(4-methoxypiperidine-1-carbonyl)phenyl]-8-imino-4-methylocta-2,4,6-trienamide.
What is the SMILES notation for (2E,4E,6Z)-8-[2-fluoro-4-(4-methoxypiperidine-1-carbonyl)phenyl]-8-imino-4-methylocta-2,4,6-trienamide?
The canonical SMILES for (2E,4E,6Z)-8-[2-fluoro-4-(4-methoxypiperidine-1-carbonyl)phenyl]-8-imino-4-methylocta-2,4,6-trienamide is [H]/N=C(\C=C/C=C(C)/C=C/C(N)=O)c1ccc(C(=O)N2CCC(OC)CC2)cc1F.
What is the InChIKey of (2E,4E,6Z)-8-[2-fluoro-4-(4-methoxypiperidine-1-carbonyl)phenyl]-8-imino-4-methylocta-2,4,6-trienamide?
The InChIKey is MZAQUELCBHEFGW-KXUVKBHRSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-15(6-9-21(25)27)4-3-5-20(24)18-8-7-16(14-19(18)23)22(28)26-12-10-17(29-2)11-13-26/h3-9,14,17,24H,10-13H2,1-2H3,(H2,25,27)/b5-3-,9-6+,15-4+,24-20+.
What are the key properties of (2E,4E,6Z)-8-[2-fluoro-4-(4-methoxypiperidine-1-carbonyl)phenyl]-8-imino-4-methylocta-2,4,6-trienamide?
(2E,4E,6Z)-8-[2-fluoro-4-(4-methoxypiperidine-1-carbonyl)phenyl]-8-imino-4-methylocta-2,4,6-trienamide has a molecular weight of 399.47 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-8-[2-fluoro-4-(4-methoxypiperidine-1-carbonyl)phenyl]-8-imino-4-methylocta-2,4,6-trienamide is sourced from PubChem (CID 137412323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).