N-[(2E,3E)-3-fluoro-2-(fluoromethylidene)-5-methylhexa-3,5-dienyl]-4-[[2-[(1E,3Z)-5-fluoro-4-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylpent-4-enamide

C23H29F3N2O3 — CID 167012970

IUPACN-[(2E,3E)-3-fluoro-2-(fluoromethylidene)-5-methylhexa-3,5-dienyl]-4-[[2-[(1E,3Z)-5-fluoro-4-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylpent-4-enamide
SMILESC=C(C)/C=C(F)\C(=C\F)CNC(=O)C(C)CC(=C)NC(=O)CO/C=C/C=C(/C)C(=C)F
InChIInChI=1S/C23H29F3N2O3/c1-15(2)10-21(26)20(12-24)13-27-23(30)17(4)11-18(5)28-22(29)14-31-9-7-8-16(3)19(6)25/h7-10,12,17H,1,5-6,11,13-14H2,2-4H3,(H,27,30)(H,28,29)/b9-7+,16-8-,20-12+,21-10+
InChIKeyUNXFUVNMQQDVGY-KVGRNHBHSA-N
MW438.49 g/mol
LogP5.00
Rot. Bonds13

About N-[(2E,3E)-3-fluoro-2-(fluoromethylidene)-5-methylhexa-3,5-dienyl]-4-[[2-[(1E,3Z)-5-fluoro-4-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylpent-4-enamide

N-[(2E,3E)-3-fluoro-2-(fluoromethylidene)-5-methylhexa-3,5-dienyl]-4-[[2-[(1E,3Z)-5-fluoro-4-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylpent-4-enamide (PubChem CID 167012970) has the molecular formula C23H29F3N2O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-[(2E,3E)-3-fluoro-2-(fluoromethylidene)-5-methylhexa-3,5-dienyl]-4-[[2-[(1E,3Z)-5-fluoro-4-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylpent-4-enamide.

Molecular Properties

Compound NameN-[(2E,3E)-3-fluoro-2-(fluoromethylidene)-5-methylhexa-3,5-dienyl]-4-[[2-[(1E,3Z)-5-fluoro-4-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylpent-4-enamide
PubChem CID167012970
Molecular FormulaC23H29F3N2O3
Molecular Weight438.49 g/mol
Exact Mass438.21
IUPAC NameN-[(2E,3E)-3-fluoro-2-(fluoromethylidene)-5-methylhexa-3,5-dienyl]-4-[[2-[(1E,3Z)-5-fluoro-4-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylpent-4-enamide
SMILESC=C(C)/C=C(F)\C(=C\F)CNC(=O)C(C)CC(=C)NC(=O)CO/C=C/C=C(/C)C(=C)F
InChIInChI=1S/C23H29F3N2O3/c1-15(2)10-21(26)20(12-24)13-27-23(30)17(4)11-18(5)28-22(29)14-31-9-7-8-16(3)19(6)25/h7-10,12,17H,1,5-6,11,13-14H2,2-4H3,(H,27,30)(H,28,29)/b9-7+,16-8-,20-12+,21-10+
InChIKeyUNXFUVNMQQDVGY-KVGRNHBHSA-N
XLogP5.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,3E)-3-fluoro-2-(fluoromethylidene)-5-methylhexa-3,5-dienyl]-4-[[2-[(1E,3Z)-5-fluoro-4-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylpent-4-enamide?
The IUPAC name of N-[(2E,3E)-3-fluoro-2-(fluoromethylidene)-5-methylhexa-3,5-dienyl]-4-[[2-[(1E,3Z)-5-fluoro-4-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylpent-4-enamide (CID 167012970) is N-[(2E,3E)-3-fluoro-2-(fluoromethylidene)-5-methylhexa-3,5-dienyl]-4-[[2-[(1E,3Z)-5-fluoro-4-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylpent-4-enamide.
What is the SMILES notation for N-[(2E,3E)-3-fluoro-2-(fluoromethylidene)-5-methylhexa-3,5-dienyl]-4-[[2-[(1E,3Z)-5-fluoro-4-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylpent-4-enamide?
The canonical SMILES for N-[(2E,3E)-3-fluoro-2-(fluoromethylidene)-5-methylhexa-3,5-dienyl]-4-[[2-[(1E,3Z)-5-fluoro-4-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylpent-4-enamide is C=C(C)/C=C(F)\C(=C\F)CNC(=O)C(C)CC(=C)NC(=O)CO/C=C/C=C(/C)C(=C)F.
What is the InChIKey of N-[(2E,3E)-3-fluoro-2-(fluoromethylidene)-5-methylhexa-3,5-dienyl]-4-[[2-[(1E,3Z)-5-fluoro-4-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylpent-4-enamide?
The InChIKey is UNXFUVNMQQDVGY-KVGRNHBHSA-N. The full InChI is InChI=1S/C23H29F3N2O3/c1-15(2)10-21(26)20(12-24)13-27-23(30)17(4)11-18(5)28-22(29)14-31-9-7-8-16(3)19(6)25/h7-10,12,17H,1,5-6,11,13-14H2,2-4H3,(H,27,30)(H,28,29)/b9-7+,16-8-,20-12+,21-10+.
What are the key properties of N-[(2E,3E)-3-fluoro-2-(fluoromethylidene)-5-methylhexa-3,5-dienyl]-4-[[2-[(1E,3Z)-5-fluoro-4-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylpent-4-enamide?
N-[(2E,3E)-3-fluoro-2-(fluoromethylidene)-5-methylhexa-3,5-dienyl]-4-[[2-[(1E,3Z)-5-fluoro-4-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylpent-4-enamide has a molecular weight of 438.49 g/mol, XLogP of 5.00, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,3E)-3-fluoro-2-(fluoromethylidene)-5-methylhexa-3,5-dienyl]-4-[[2-[(1E,3Z)-5-fluoro-4-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylpent-4-enamide is sourced from PubChem (CID 167012970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).