3-(4-fluorobenzoyl)-2-(2-methylpropanoyl)-N,3-diphenyloxirane-2-carboxamide

C26H22FNO4 — CID 11976726

IUPAC3-(4-fluorobenzoyl)-2-(2-methylpropanoyl)-N,3-diphenyloxirane-2-carboxamide
SMILESCC(C)C(=O)C1(C(=O)Nc2ccccc2)OC1(C(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C26H22FNO4/c1-17(2)22(29)26(24(31)28-21-11-7-4-8-12-21)25(32-26,19-9-5-3-6-10-19)23(30)18-13-15-20(27)16-14-18/h3-17H,1-2H3,(H,28,31)
InChIKeyAAEQXEDPVFIFDK-UHFFFAOYSA-N
MW431.46 g/mol
LogP4.54
Rot. Bonds7

About 3-(4-fluorobenzoyl)-2-(2-methylpropanoyl)-N,3-diphenyloxirane-2-carboxamide

3-(4-fluorobenzoyl)-2-(2-methylpropanoyl)-N,3-diphenyloxirane-2-carboxamide (PubChem CID 11976726) has the molecular formula C26H22FNO4 and a molecular weight of 431.46 g/mol. Its IUPAC name is 3-(4-fluorobenzoyl)-2-(2-methylpropanoyl)-N,3-diphenyloxirane-2-carboxamide.

Molecular Properties

Compound Name3-(4-fluorobenzoyl)-2-(2-methylpropanoyl)-N,3-diphenyloxirane-2-carboxamide
PubChem CID11976726
Molecular FormulaC26H22FNO4
Molecular Weight431.46 g/mol
Exact Mass431.15
IUPAC Name3-(4-fluorobenzoyl)-2-(2-methylpropanoyl)-N,3-diphenyloxirane-2-carboxamide
SMILESCC(C)C(=O)C1(C(=O)Nc2ccccc2)OC1(C(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C26H22FNO4/c1-17(2)22(29)26(24(31)28-21-11-7-4-8-12-21)25(32-26,19-9-5-3-6-10-19)23(30)18-13-15-20(27)16-14-18/h3-17H,1-2H3,(H,28,31)
InChIKeyAAEQXEDPVFIFDK-UHFFFAOYSA-N
XLogP4.54
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-Acetylanilino)-2-oxoethyl] 2-benzamidobenzoate
CID 4882643
[2-(4-Fluoroanilino)-2-oxoethyl] 4-phenylbenzoate
CID 1711229
[2-(4-Butan-2-ylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 4524973
2-phenylmethoxy-N-[3-[3-[(2-phenylmethoxyacetyl)amino]benzoyl]phenyl]acetamide
CID 127038502
(3R,3'S)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,2'-oxirane]-2-one
CID 708439
(11R,12R)-11-[(4-fluorophenyl)carbonyl]spiro[indoline-3,3'-oxirane]-2-one
CID 708442
(3R,3'R)-3'-(4-fluoro-2-methylbenzoyl)spiro[1H-indole-3,2'-oxirane]-2-one
CID 10924462
(3R,3'S)-3'-(4-fluoro-2-methylbenzoyl)spiro[1H-indole-3,2'-oxirane]-2-one
CID 11055579
2-Oxo-1-phenyl-2-((4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)amino)ethyl 4-fluorobenzoate
CID 154573595
1-(4-Fluorophenyl)-2-oxo-2-((4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)amino)ethyl benzoate
CID 154573596
[2-(2-Methylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 1690232
2-Fluoro-5-[(2-methoxy-2-phenylpropanoyl)amino]benzamide
CID 56782129

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorobenzoyl)-2-(2-methylpropanoyl)-N,3-diphenyloxirane-2-carboxamide?
The IUPAC name of 3-(4-fluorobenzoyl)-2-(2-methylpropanoyl)-N,3-diphenyloxirane-2-carboxamide (CID 11976726) is 3-(4-fluorobenzoyl)-2-(2-methylpropanoyl)-N,3-diphenyloxirane-2-carboxamide.
What is the SMILES notation for 3-(4-fluorobenzoyl)-2-(2-methylpropanoyl)-N,3-diphenyloxirane-2-carboxamide?
The canonical SMILES for 3-(4-fluorobenzoyl)-2-(2-methylpropanoyl)-N,3-diphenyloxirane-2-carboxamide is CC(C)C(=O)C1(C(=O)Nc2ccccc2)OC1(C(=O)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 3-(4-fluorobenzoyl)-2-(2-methylpropanoyl)-N,3-diphenyloxirane-2-carboxamide?
The InChIKey is AAEQXEDPVFIFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO4/c1-17(2)22(29)26(24(31)28-21-11-7-4-8-12-21)25(32-26,19-9-5-3-6-10-19)23(30)18-13-15-20(27)16-14-18/h3-17H,1-2H3,(H,28,31).
What are the key properties of 3-(4-fluorobenzoyl)-2-(2-methylpropanoyl)-N,3-diphenyloxirane-2-carboxamide?
3-(4-fluorobenzoyl)-2-(2-methylpropanoyl)-N,3-diphenyloxirane-2-carboxamide has a molecular weight of 431.46 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorobenzoyl)-2-(2-methylpropanoyl)-N,3-diphenyloxirane-2-carboxamide is sourced from PubChem (CID 11976726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).