5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-(4,4,4-trifluorobutanoyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one

C25H21ClF4N2O3 — CID 58043583

IUPAC5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-(4,4,4-trifluorobutanoyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
SMILESCn1cc(/C(CC(c2ccc(C(=O)CCC(F)(F)F)c(F)c2)c2ccccc2Cl)=N/O)ccc1=O
InChIInChI=1S/C25H21ClF4N2O3/c1-32-14-16(7-9-24(32)34)22(31-35)13-19(17-4-2-3-5-20(17)26)15-6-8-18(21(27)12-15)23(33)10-11-25(28,29)30/h2-9,12,14,19,35H,10-11,13H2,1H3/b31-22+
InChIKeyVFNMFAOIPMONDY-DFKUXCBWSA-N
MW508.90 g/mol
LogP6.10
Rot. Bonds8

About 5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-(4,4,4-trifluorobutanoyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one

5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-(4,4,4-trifluorobutanoyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (PubChem CID 58043583) has the molecular formula C25H21ClF4N2O3 and a molecular weight of 508.90 g/mol. Its IUPAC name is 5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-(4,4,4-trifluorobutanoyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-(4,4,4-trifluorobutanoyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
PubChem CID58043583
Molecular FormulaC25H21ClF4N2O3
Molecular Weight508.90 g/mol
Exact Mass508.12
IUPAC Name5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-(4,4,4-trifluorobutanoyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
SMILESCn1cc(/C(CC(c2ccc(C(=O)CCC(F)(F)F)c(F)c2)c2ccccc2Cl)=N/O)ccc1=O
InChIInChI=1S/C25H21ClF4N2O3/c1-32-14-16(7-9-24(32)34)22(31-35)13-19(17-4-2-3-5-20(17)26)15-6-8-18(21(27)12-15)23(33)10-11-25(28,29)30/h2-9,12,14,19,35H,10-11,13H2,1H3/b31-22+
InChIKeyVFNMFAOIPMONDY-DFKUXCBWSA-N
XLogP6.10
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.90
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-(4,4,4-trifluorobutanoyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-(4,4,4-trifluorobutanoyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (CID 58043583) is 5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-(4,4,4-trifluorobutanoyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-(4,4,4-trifluorobutanoyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-(4,4,4-trifluorobutanoyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is Cn1cc(/C(CC(c2ccc(C(=O)CCC(F)(F)F)c(F)c2)c2ccccc2Cl)=N/O)ccc1=O.
What is the InChIKey of 5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-(4,4,4-trifluorobutanoyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The InChIKey is VFNMFAOIPMONDY-DFKUXCBWSA-N. The full InChI is InChI=1S/C25H21ClF4N2O3/c1-32-14-16(7-9-24(32)34)22(31-35)13-19(17-4-2-3-5-20(17)26)15-6-8-18(21(27)12-15)23(33)10-11-25(28,29)30/h2-9,12,14,19,35H,10-11,13H2,1H3/b31-22+.
What are the key properties of 5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-(4,4,4-trifluorobutanoyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-(4,4,4-trifluorobutanoyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one has a molecular weight of 508.90 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-(4,4,4-trifluorobutanoyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is sourced from PubChem (CID 58043583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).