N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C17H18F3N3O4 — CID 110639941

IUPACN-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCOc2cc(NC(=O)C3CCCN3C(=O)C(F)(F)F)ccc21
InChIInChI=1S/C17H18F3N3O4/c1-10(24)22-7-8-27-14-9-11(4-5-12(14)22)21-15(25)13-3-2-6-23(13)16(26)17(18,19)20/h4-5,9,13H,2-3,6-8H2,1H3,(H,21,25)
InChIKeyOKILPYBHYVSMMI-UHFFFAOYSA-N
MW385.34 g/mol
LogP1.92
Rot. Bonds2

About N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 110639941) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID110639941
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC NameN-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCOc2cc(NC(=O)C3CCCN3C(=O)C(F)(F)F)ccc21
InChIInChI=1S/C17H18F3N3O4/c1-10(24)22-7-8-27-14-9-11(4-5-12(14)22)21-15(25)13-3-2-6-23(13)16(26)17(18,19)20/h4-5,9,13H,2-3,6-8H2,1H3,(H,21,25)
InChIKeyOKILPYBHYVSMMI-UHFFFAOYSA-N
XLogP1.92
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,1-diethylurea
CID 110639935
methyl 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]benzoate
CID 110343966
1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-propan-2-ylurea
CID 110747560
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110867641
N-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343971
1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-chlorophenyl)urea
CID 110639908
N-(3-methyl-2-oxo-1,3-dihydroindol-5-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110405940
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 40619457
N-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 71685426
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-ethylphenyl)propanamide
CID 110639944
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 24792295
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-fluorobenzenesulfonamide
CID 110639956

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 110639941) is N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is CC(=O)N1CCOc2cc(NC(=O)C3CCCN3C(=O)C(F)(F)F)ccc21.
What is the InChIKey of N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is OKILPYBHYVSMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c1-10(24)22-7-8-27-14-9-11(4-5-12(14)22)21-15(25)13-3-2-6-23(13)16(26)17(18,19)20/h4-5,9,13H,2-3,6-8H2,1H3,(H,21,25).
What are the key properties of N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 385.34 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 110639941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).