4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxan-4-ylmethyl)pent-3-enamide

C18H21F4N3O2 — CID 147191130

IUPAC4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxan-4-ylmethyl)pent-3-enamide
SMILES[H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(Cc1ccccc1F)CC1CCOCC1
InChIInChI=1S/C18H21F4N3O2/c19-14-4-2-1-3-13(14)11-25(10-12-5-7-27-8-6-12)17(26)15(23)9-16(24)18(20,21)22/h1-4,9,12,23H,5-8,10-11,24H2/b16-9?,23-15+
InChIKeyOXNFBUNNBXVSOE-CRPBOXROSA-N
MW387.38 g/mol
LogP3.01
Rot. Bonds6

About 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxan-4-ylmethyl)pent-3-enamide

4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxan-4-ylmethyl)pent-3-enamide (PubChem CID 147191130) has the molecular formula C18H21F4N3O2 and a molecular weight of 387.38 g/mol. Its IUPAC name is 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxan-4-ylmethyl)pent-3-enamide.

Molecular Properties

Compound Name4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxan-4-ylmethyl)pent-3-enamide
PubChem CID147191130
Molecular FormulaC18H21F4N3O2
Molecular Weight387.38 g/mol
Exact Mass387.16
IUPAC Name4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxan-4-ylmethyl)pent-3-enamide
SMILES[H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(Cc1ccccc1F)CC1CCOCC1
InChIInChI=1S/C18H21F4N3O2/c19-14-4-2-1-3-13(14)11-25(10-12-5-7-27-8-6-12)17(26)15(23)9-16(24)18(20,21)22/h1-4,9,12,23H,5-8,10-11,24H2/b16-9?,23-15+
InChIKeyOXNFBUNNBXVSOE-CRPBOXROSA-N
XLogP3.01
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxan-4-ylmethyl)pent-3-enamide?
The IUPAC name of 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxan-4-ylmethyl)pent-3-enamide (CID 147191130) is 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxan-4-ylmethyl)pent-3-enamide.
What is the SMILES notation for 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxan-4-ylmethyl)pent-3-enamide?
The canonical SMILES for 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxan-4-ylmethyl)pent-3-enamide is [H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(Cc1ccccc1F)CC1CCOCC1.
What is the InChIKey of 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxan-4-ylmethyl)pent-3-enamide?
The InChIKey is OXNFBUNNBXVSOE-CRPBOXROSA-N. The full InChI is InChI=1S/C18H21F4N3O2/c19-14-4-2-1-3-13(14)11-25(10-12-5-7-27-8-6-12)17(26)15(23)9-16(24)18(20,21)22/h1-4,9,12,23H,5-8,10-11,24H2/b16-9?,23-15+.
What are the key properties of 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxan-4-ylmethyl)pent-3-enamide?
4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxan-4-ylmethyl)pent-3-enamide has a molecular weight of 387.38 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxan-4-ylmethyl)pent-3-enamide is sourced from PubChem (CID 147191130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).