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

C21H22ClF2N3O3 — CID 137412322

IUPAC(2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(3-fluoro-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(C(=O)N2CCC(OC)C(F)C2)cc1F
InChIInChI=1S/C21H22ClF2N3O3/c1-30-19-9-10-27(12-17(19)24)21(29)13-5-7-15(16(23)11-13)18(25)4-2-3-14(22)6-8-20(26)28/h2-8,11,17,19,25H,9-10,12H2,1H3,(H2,26,28)/b4-2-,8-6+,14-3-,25-18+
InChIKeyVIHPLMWXSNFQIL-RKRMFKCPSA-N
MW437.87 g/mol
LogP3.11
Rot. Bonds7

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

(2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(3-fluoro-4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide (PubChem CID 137412322) has the molecular formula C21H22ClF2N3O3 and a molecular weight of 437.87 g/mol. Its IUPAC name is (2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(3-fluoro-4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(3-fluoro-4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide
PubChem CID137412322
Molecular FormulaC21H22ClF2N3O3
Molecular Weight437.87 g/mol
Exact Mass437.13
IUPAC Name(2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(3-fluoro-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(C(=O)N2CCC(OC)C(F)C2)cc1F
InChIInChI=1S/C21H22ClF2N3O3/c1-30-19-9-10-27(12-17(19)24)21(29)13-5-7-15(16(23)11-13)18(25)4-2-3-14(22)6-8-20(26)28/h2-8,11,17,19,25H,9-10,12H2,1H3,(H2,26,28)/b4-2-,8-6+,14-3-,25-18+
InChIKeyVIHPLMWXSNFQIL-RKRMFKCPSA-N
XLogP3.11
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.87
LogP ≤ 53.11
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-[2-fluoro-4-(3-fluoro-4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide?
The IUPAC name of (2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(3-fluoro-4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide (CID 137412322) is (2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(3-fluoro-4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide.
What is the SMILES notation for (2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(3-fluoro-4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide?
The canonical SMILES for (2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(3-fluoro-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(C(=O)N2CCC(OC)C(F)C2)cc1F.
What is the InChIKey of (2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(3-fluoro-4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide?
The InChIKey is VIHPLMWXSNFQIL-RKRMFKCPSA-N. The full InChI is InChI=1S/C21H22ClF2N3O3/c1-30-19-9-10-27(12-17(19)24)21(29)13-5-7-15(16(23)11-13)18(25)4-2-3-14(22)6-8-20(26)28/h2-8,11,17,19,25H,9-10,12H2,1H3,(H2,26,28)/b4-2-,8-6+,14-3-,25-18+.
What are the key properties of (2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(3-fluoro-4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide?
(2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(3-fluoro-4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide has a molecular weight of 437.87 g/mol, XLogP of 3.11, 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-[2-fluoro-4-(3-fluoro-4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide is sourced from PubChem (CID 137412322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).