(E)-3-amino-4,4-difluoro-2-[(E)-trifluoromethyliminomethyl]-N-[2-[(E)-6,6,6-trifluoro-2-methyl-5-methyliminohex-3-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]but-2-enamide

C21H23F8N5O2 — CID 177051371

IUPAC(E)-3-amino-4,4-difluoro-2-[(E)-trifluoromethyliminomethyl]-N-[2-[(E)-6,6,6-trifluoro-2-methyl-5-methyliminohex-3-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]but-2-enamide
SMILESC/N=C(/C=C(/c1nc2c(o1)CCCC2NC(=O)C(/C=N/C(F)(F)F)=C(/N)C(F)F)C(C)C)C(F)(F)F
InChIInChI=1S/C21H23F8N5O2/c1-9(2)10(7-14(31-3)20(24,25)26)19-34-16-12(5-4-6-13(16)36-19)33-18(35)11(15(30)17(22)23)8-32-21(27,28)29/h7-9,12,17H,4-6,30H2,1-3H3,(H,33,35)/b10-7+,15-11+,31-14-,32-8+
InChIKeyVWAHLPBJQPOYED-AQWKODHVSA-N
MW529.43 g/mol
LogP4.91
Rot. Bonds7

About (E)-3-amino-4,4-difluoro-2-[(E)-trifluoromethyliminomethyl]-N-[2-[(E)-6,6,6-trifluoro-2-methyl-5-methyliminohex-3-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]but-2-enamide

(E)-3-amino-4,4-difluoro-2-[(E)-trifluoromethyliminomethyl]-N-[2-[(E)-6,6,6-trifluoro-2-methyl-5-methyliminohex-3-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]but-2-enamide (PubChem CID 177051371) has the molecular formula C21H23F8N5O2 and a molecular weight of 529.43 g/mol. Its IUPAC name is (E)-3-amino-4,4-difluoro-2-[(E)-trifluoromethyliminomethyl]-N-[2-[(E)-6,6,6-trifluoro-2-methyl-5-methyliminohex-3-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-4,4-difluoro-2-[(E)-trifluoromethyliminomethyl]-N-[2-[(E)-6,6,6-trifluoro-2-methyl-5-methyliminohex-3-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]but-2-enamide
PubChem CID177051371
Molecular FormulaC21H23F8N5O2
Molecular Weight529.43 g/mol
Exact Mass529.17
IUPAC Name(E)-3-amino-4,4-difluoro-2-[(E)-trifluoromethyliminomethyl]-N-[2-[(E)-6,6,6-trifluoro-2-methyl-5-methyliminohex-3-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]but-2-enamide
SMILESC/N=C(/C=C(/c1nc2c(o1)CCCC2NC(=O)C(/C=N/C(F)(F)F)=C(/N)C(F)F)C(C)C)C(F)(F)F
InChIInChI=1S/C21H23F8N5O2/c1-9(2)10(7-14(31-3)20(24,25)26)19-34-16-12(5-4-6-13(16)36-19)33-18(35)11(15(30)17(22)23)8-32-21(27,28)29/h7-9,12,17H,4-6,30H2,1-3H3,(H,33,35)/b10-7+,15-11+,31-14-,32-8+
InChIKeyVWAHLPBJQPOYED-AQWKODHVSA-N
XLogP4.91
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.43
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-4,4-difluoro-2-[(E)-trifluoromethyliminomethyl]-N-[2-[(E)-6,6,6-trifluoro-2-methyl-5-methyliminohex-3-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]but-2-enamide?
The IUPAC name of (E)-3-amino-4,4-difluoro-2-[(E)-trifluoromethyliminomethyl]-N-[2-[(E)-6,6,6-trifluoro-2-methyl-5-methyliminohex-3-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]but-2-enamide (CID 177051371) is (E)-3-amino-4,4-difluoro-2-[(E)-trifluoromethyliminomethyl]-N-[2-[(E)-6,6,6-trifluoro-2-methyl-5-methyliminohex-3-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]but-2-enamide.
What is the SMILES notation for (E)-3-amino-4,4-difluoro-2-[(E)-trifluoromethyliminomethyl]-N-[2-[(E)-6,6,6-trifluoro-2-methyl-5-methyliminohex-3-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]but-2-enamide?
The canonical SMILES for (E)-3-amino-4,4-difluoro-2-[(E)-trifluoromethyliminomethyl]-N-[2-[(E)-6,6,6-trifluoro-2-methyl-5-methyliminohex-3-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]but-2-enamide is C/N=C(/C=C(/c1nc2c(o1)CCCC2NC(=O)C(/C=N/C(F)(F)F)=C(/N)C(F)F)C(C)C)C(F)(F)F.
What is the InChIKey of (E)-3-amino-4,4-difluoro-2-[(E)-trifluoromethyliminomethyl]-N-[2-[(E)-6,6,6-trifluoro-2-methyl-5-methyliminohex-3-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]but-2-enamide?
The InChIKey is VWAHLPBJQPOYED-AQWKODHVSA-N. The full InChI is InChI=1S/C21H23F8N5O2/c1-9(2)10(7-14(31-3)20(24,25)26)19-34-16-12(5-4-6-13(16)36-19)33-18(35)11(15(30)17(22)23)8-32-21(27,28)29/h7-9,12,17H,4-6,30H2,1-3H3,(H,33,35)/b10-7+,15-11+,31-14-,32-8+.
What are the key properties of (E)-3-amino-4,4-difluoro-2-[(E)-trifluoromethyliminomethyl]-N-[2-[(E)-6,6,6-trifluoro-2-methyl-5-methyliminohex-3-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]but-2-enamide?
(E)-3-amino-4,4-difluoro-2-[(E)-trifluoromethyliminomethyl]-N-[2-[(E)-6,6,6-trifluoro-2-methyl-5-methyliminohex-3-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]but-2-enamide has a molecular weight of 529.43 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-4,4-difluoro-2-[(E)-trifluoromethyliminomethyl]-N-[2-[(E)-6,6,6-trifluoro-2-methyl-5-methyliminohex-3-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]but-2-enamide is sourced from PubChem (CID 177051371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).