3-oxo-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazine-6-carboxamide

C22H20F3N3O4 — CID 55714668

IUPAC3-oxo-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazine-6-carboxamide
SMILESO=C1COc2ccc(C(=O)NC(CN3CCCC3=O)c3cccc(C(F)(F)F)c3)cc2N1
InChIInChI=1S/C22H20F3N3O4/c23-22(24,25)15-4-1-3-13(9-15)17(11-28-8-2-5-20(28)30)27-21(31)14-6-7-18-16(10-14)26-19(29)12-32-18/h1,3-4,6-7,9-10,17H,2,5,8,11-12H2,(H,26,29)(H,27,31)
InChIKeyNUHSITUTJLPWQV-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.13
Rot. Bonds5

About 3-oxo-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazine-6-carboxamide

3-oxo-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 55714668) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is 3-oxo-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name3-oxo-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazine-6-carboxamide
PubChem CID55714668
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name3-oxo-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazine-6-carboxamide
SMILESO=C1COc2ccc(C(=O)NC(CN3CCCC3=O)c3cccc(C(F)(F)F)c3)cc2N1
InChIInChI=1S/C22H20F3N3O4/c23-22(24,25)15-4-1-3-13(9-15)17(11-28-8-2-5-20(28)30)27-21(31)14-6-7-18-16(10-14)26-19(29)12-32-18/h1,3-4,6-7,9-10,17H,2,5,8,11-12H2,(H,26,29)(H,27,31)
InChIKeyNUHSITUTJLPWQV-UHFFFAOYSA-N
XLogP3.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-(methoxymethyl)-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 55714545
N-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 97077817
N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 94118048
N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(propylsulfonylamino)benzamide
CID 55714634
2-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]thiophene-2,4-dicarboxamide
CID 86834039
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 55714605
N-[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl]benzamide
CID 86966069
N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 94118050
(2R)-2-methylsulfanyl-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 51953556
5-[4-[(2-oxopyrrolidin-1-yl)methyl]triazol-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide
CID 166357937

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 3-oxo-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazine-6-carboxamide (CID 55714668) is 3-oxo-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 3-oxo-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 3-oxo-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazine-6-carboxamide is O=C1COc2ccc(C(=O)NC(CN3CCCC3=O)c3cccc(C(F)(F)F)c3)cc2N1.
What is the InChIKey of 3-oxo-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is NUHSITUTJLPWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c23-22(24,25)15-4-1-3-13(9-15)17(11-28-8-2-5-20(28)30)27-21(31)14-6-7-18-16(10-14)26-19(29)12-32-18/h1,3-4,6-7,9-10,17H,2,5,8,11-12H2,(H,26,29)(H,27,31).
What are the key properties of 3-oxo-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazine-6-carboxamide?
3-oxo-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 447.41 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 55714668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).