1-N'-[(1E)-1-fluorobuta-1,3-dien-2-yl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide

C16H17FN2O2 — CID 129171820

IUPAC1-N'-[(1E)-1-fluorobuta-1,3-dien-2-yl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
SMILESC=C/C(=C\F)NC(=O)C1(C(=O)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C16H17FN2O2/c1-3-12(10-17)18-14(20)16(8-9-16)15(21)19-13-6-4-11(2)5-7-13/h3-7,10H,1,8-9H2,2H3,(H,18,20)(H,19,21)/b12-10+
InChIKeyGREWQFCFKQYOEM-ZRDIBKRKSA-N
MW288.32 g/mol
LogP2.83
Rot. Bonds5

About 1-N'-[(1E)-1-fluorobuta-1,3-dien-2-yl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide

1-N'-[(1E)-1-fluorobuta-1,3-dien-2-yl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 129171820) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 1-N'-[(1E)-1-fluorobuta-1,3-dien-2-yl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[(1E)-1-fluorobuta-1,3-dien-2-yl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
PubChem CID129171820
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name1-N'-[(1E)-1-fluorobuta-1,3-dien-2-yl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
SMILESC=C/C(=C\F)NC(=O)C1(C(=O)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C16H17FN2O2/c1-3-12(10-17)18-14(20)16(8-9-16)15(21)19-13-6-4-11(2)5-7-13/h3-7,10H,1,8-9H2,2H3,(H,18,20)(H,19,21)/b12-10+
InChIKeyGREWQFCFKQYOEM-ZRDIBKRKSA-N
XLogP2.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[(1E)-1-fluorobuta-1,3-dien-2-yl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[(1E)-1-fluorobuta-1,3-dien-2-yl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide (CID 129171820) is 1-N'-[(1E)-1-fluorobuta-1,3-dien-2-yl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[(1E)-1-fluorobuta-1,3-dien-2-yl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[(1E)-1-fluorobuta-1,3-dien-2-yl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide is C=C/C(=C\F)NC(=O)C1(C(=O)Nc2ccc(C)cc2)CC1.
What is the InChIKey of 1-N'-[(1E)-1-fluorobuta-1,3-dien-2-yl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is GREWQFCFKQYOEM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-3-12(10-17)18-14(20)16(8-9-16)15(21)19-13-6-4-11(2)5-7-13/h3-7,10H,1,8-9H2,2H3,(H,18,20)(H,19,21)/b12-10+.
What are the key properties of 1-N'-[(1E)-1-fluorobuta-1,3-dien-2-yl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[(1E)-1-fluorobuta-1,3-dien-2-yl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 288.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(1E)-1-fluorobuta-1,3-dien-2-yl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 129171820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).