(2E,4Z,6Z)-4-chloro-8-[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide

C21H23ClFN3O3 — CID 137412294

IUPAC(2E,4Z,6Z)-4-chloro-8-[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide
SMILES[H]/N=C(\C=C/C=C(Cl)/C=C/C(N)=O)c1ccc(F)c(C(=O)N2CCC(OC)CC2)c1
InChIInChI=1S/C21H23ClFN3O3/c1-29-16-9-11-26(12-10-16)21(28)17-13-14(5-7-18(17)23)19(24)4-2-3-15(22)6-8-20(25)27/h2-8,13,16,24H,9-12H2,1H3,(H2,25,27)/b4-2-,8-6+,15-3-,24-19+
InChIKeyPKSZNUCYADCXLO-VZZDMPLHSA-N
MW419.88 g/mol
LogP3.16
Rot. Bonds7

About (2E,4Z,6Z)-4-chloro-8-[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide

(2E,4Z,6Z)-4-chloro-8-[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide (PubChem CID 137412294) has the molecular formula C21H23ClFN3O3 and a molecular weight of 419.88 g/mol. Its IUPAC name is (2E,4Z,6Z)-4-chloro-8-[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4Z,6Z)-4-chloro-8-[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide
PubChem CID137412294
Molecular FormulaC21H23ClFN3O3
Molecular Weight419.88 g/mol
Exact Mass419.14
IUPAC Name(2E,4Z,6Z)-4-chloro-8-[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide
SMILES[H]/N=C(\C=C/C=C(Cl)/C=C/C(N)=O)c1ccc(F)c(C(=O)N2CCC(OC)CC2)c1
InChIInChI=1S/C21H23ClFN3O3/c1-29-16-9-11-26(12-10-16)21(28)17-13-14(5-7-18(17)23)19(24)4-2-3-15(22)6-8-20(25)27/h2-8,13,16,24H,9-12H2,1H3,(H2,25,27)/b4-2-,8-6+,15-3-,24-19+
InChIKeyPKSZNUCYADCXLO-VZZDMPLHSA-N
XLogP3.16
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 53.16
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'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6Z)-4-chloro-8-[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide?
The IUPAC name of (2E,4Z,6Z)-4-chloro-8-[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide (CID 137412294) is (2E,4Z,6Z)-4-chloro-8-[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide.
What is the SMILES notation for (2E,4Z,6Z)-4-chloro-8-[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide?
The canonical SMILES for (2E,4Z,6Z)-4-chloro-8-[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide is [H]/N=C(\C=C/C=C(Cl)/C=C/C(N)=O)c1ccc(F)c(C(=O)N2CCC(OC)CC2)c1.
What is the InChIKey of (2E,4Z,6Z)-4-chloro-8-[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide?
The InChIKey is PKSZNUCYADCXLO-VZZDMPLHSA-N. The full InChI is InChI=1S/C21H23ClFN3O3/c1-29-16-9-11-26(12-10-16)21(28)17-13-14(5-7-18(17)23)19(24)4-2-3-15(22)6-8-20(25)27/h2-8,13,16,24H,9-12H2,1H3,(H2,25,27)/b4-2-,8-6+,15-3-,24-19+.
What are the key properties of (2E,4Z,6Z)-4-chloro-8-[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide?
(2E,4Z,6Z)-4-chloro-8-[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide has a molecular weight of 419.88 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6Z)-4-chloro-8-[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide is sourced from PubChem (CID 137412294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).