2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide

C23H22F3N3O4 — CID 55714605

IUPAC2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)NC(CN1CCCC1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H22F3N3O4/c24-23(25,26)16-6-3-5-15(11-16)17(12-28-10-4-9-21(28)31)27-20(30)13-29-18-7-1-2-8-19(18)33-14-22(29)32/h1-3,5-8,11,17H,4,9-10,12-14H2,(H,27,30)
InChIKeyJKSZLKSWSFLPEN-UHFFFAOYSA-N
MW461.44 g/mol
LogP2.91
Rot. Bonds6

About 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide

2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide (PubChem CID 55714605) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
PubChem CID55714605
Molecular FormulaC23H22F3N3O4
Molecular Weight461.44 g/mol
Exact Mass461.16
IUPAC Name2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)NC(CN1CCCC1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H22F3N3O4/c24-23(25,26)16-6-3-5-15(11-16)17(12-28-10-4-9-21(28)31)27-20(30)13-29-18-7-1-2-8-19(18)33-14-22(29)32/h1-3,5-8,11,17H,4,9-10,12-14H2,(H,27,30)
InChIKeyJKSZLKSWSFLPEN-UHFFFAOYSA-N
XLogP2.91
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 94118050
2-(2-chlorophenyl)sulfanyl-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 42961750
N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 94118048
N-[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl]benzamide
CID 86966069
3-(furan-2-yl)-N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 51948079
(2R)-2-methylsulfanyl-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 51953556
3-oxo-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 55714668
3-(1-methylidene-3-oxoisoindol-2-yl)-N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 95352780
1-methyl-2-oxo-N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide
CID 51948068
N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-pyrrol-1-ylbenzamide
CID 55714604
N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 55714480
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 86884933

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?
The IUPAC name of 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide (CID 55714605) is 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide is O=C(CN1C(=O)COc2ccccc21)NC(CN1CCCC1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?
The InChIKey is JKSZLKSWSFLPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4/c24-23(25,26)16-6-3-5-15(11-16)17(12-28-10-4-9-21(28)31)27-20(30)13-29-18-7-1-2-8-19(18)33-14-22(29)32/h1-3,5-8,11,17H,4,9-10,12-14H2,(H,27,30).
What are the key properties of 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide has a molecular weight of 461.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 55714605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).