methyl (2E,4Z)-6-(3-fluoro-N-(1-methylpiperidine-4-carbonyl)anilino)-2-methyl-5-(methylideneamino)hexa-2,4-dienoate

C22H28FN3O3 — CID 135280466

IUPACmethyl (2E,4Z)-6-(3-fluoro-N-(1-methylpiperidine-4-carbonyl)anilino)-2-methyl-5-(methylideneamino)hexa-2,4-dienoate
SMILESC=N/C(=C\C=C(/C)C(=O)OC)CN(C(=O)C1CCN(C)CC1)c1cccc(F)c1
InChIInChI=1S/C22H28FN3O3/c1-16(22(28)29-4)8-9-19(24-2)15-26(20-7-5-6-18(23)14-20)21(27)17-10-12-25(3)13-11-17/h5-9,14,17H,2,10-13,15H2,1,3-4H3/b16-8+,19-9-
InChIKeyGZFTYWOHBKDZCD-CCFWOGRNSA-N
MW401.48 g/mol
LogP3.20
Rot. Bonds7

About methyl (2E,4Z)-6-(3-fluoro-N-(1-methylpiperidine-4-carbonyl)anilino)-2-methyl-5-(methylideneamino)hexa-2,4-dienoate

methyl (2E,4Z)-6-(3-fluoro-N-(1-methylpiperidine-4-carbonyl)anilino)-2-methyl-5-(methylideneamino)hexa-2,4-dienoate (PubChem CID 135280466) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is methyl (2E,4Z)-6-(3-fluoro-N-(1-methylpiperidine-4-carbonyl)anilino)-2-methyl-5-(methylideneamino)hexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-6-(3-fluoro-N-(1-methylpiperidine-4-carbonyl)anilino)-2-methyl-5-(methylideneamino)hexa-2,4-dienoate
PubChem CID135280466
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Namemethyl (2E,4Z)-6-(3-fluoro-N-(1-methylpiperidine-4-carbonyl)anilino)-2-methyl-5-(methylideneamino)hexa-2,4-dienoate
SMILESC=N/C(=C\C=C(/C)C(=O)OC)CN(C(=O)C1CCN(C)CC1)c1cccc(F)c1
InChIInChI=1S/C22H28FN3O3/c1-16(22(28)29-4)8-9-19(24-2)15-26(20-7-5-6-18(23)14-20)21(27)17-10-12-25(3)13-11-17/h5-9,14,17H,2,10-13,15H2,1,3-4H3/b16-8+,19-9-
InChIKeyGZFTYWOHBKDZCD-CCFWOGRNSA-N
XLogP3.20
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl (2E,4Z)-6-(3-fluoro-N-(1-methylpiperidine-4-carbonyl)anilino)-2-methyl-5-(methylideneamino)hexa-2,4-dienoate?
The IUPAC name of methyl (2E,4Z)-6-(3-fluoro-N-(1-methylpiperidine-4-carbonyl)anilino)-2-methyl-5-(methylideneamino)hexa-2,4-dienoate (CID 135280466) is methyl (2E,4Z)-6-(3-fluoro-N-(1-methylpiperidine-4-carbonyl)anilino)-2-methyl-5-(methylideneamino)hexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z)-6-(3-fluoro-N-(1-methylpiperidine-4-carbonyl)anilino)-2-methyl-5-(methylideneamino)hexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z)-6-(3-fluoro-N-(1-methylpiperidine-4-carbonyl)anilino)-2-methyl-5-(methylideneamino)hexa-2,4-dienoate is C=N/C(=C\C=C(/C)C(=O)OC)CN(C(=O)C1CCN(C)CC1)c1cccc(F)c1.
What is the InChIKey of methyl (2E,4Z)-6-(3-fluoro-N-(1-methylpiperidine-4-carbonyl)anilino)-2-methyl-5-(methylideneamino)hexa-2,4-dienoate?
The InChIKey is GZFTYWOHBKDZCD-CCFWOGRNSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-16(22(28)29-4)8-9-19(24-2)15-26(20-7-5-6-18(23)14-20)21(27)17-10-12-25(3)13-11-17/h5-9,14,17H,2,10-13,15H2,1,3-4H3/b16-8+,19-9-.
What are the key properties of methyl (2E,4Z)-6-(3-fluoro-N-(1-methylpiperidine-4-carbonyl)anilino)-2-methyl-5-(methylideneamino)hexa-2,4-dienoate?
methyl (2E,4Z)-6-(3-fluoro-N-(1-methylpiperidine-4-carbonyl)anilino)-2-methyl-5-(methylideneamino)hexa-2,4-dienoate has a molecular weight of 401.48 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-6-(3-fluoro-N-(1-methylpiperidine-4-carbonyl)anilino)-2-methyl-5-(methylideneamino)hexa-2,4-dienoate is sourced from PubChem (CID 135280466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).