N-[(3S)-3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide

C21H21F3N2O2 — CID 59138753

IUPACN-[(3S)-3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
SMILESCC[C@H]1COc2cc(NC(=O)c3ccc(/C=C/C(F)(F)F)cc3C)ccc2N1
InChIInChI=1S/C21H21F3N2O2/c1-3-15-12-28-19-11-16(5-7-18(19)25-15)26-20(27)17-6-4-14(10-13(17)2)8-9-21(22,23)24/h4-11,15,25H,3,12H2,1-2H3,(H,26,27)/b9-8+/t15-/m0/s1
InChIKeyMLIHNVNBRZHKSX-HVHJFMEUSA-N
MW390.41 g/mol
LogP5.41
Rot. Bonds4

About N-[(3S)-3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide

N-[(3S)-3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide (PubChem CID 59138753) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is N-[(3S)-3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-[(3S)-3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
PubChem CID59138753
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC NameN-[(3S)-3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
SMILESCC[C@H]1COc2cc(NC(=O)c3ccc(/C=C/C(F)(F)F)cc3C)ccc2N1
InChIInChI=1S/C21H21F3N2O2/c1-3-15-12-28-19-11-16(5-7-18(19)25-15)26-20(27)17-6-4-14(10-13(17)2)8-9-21(22,23)24/h4-11,15,25H,3,12H2,1-2H3,(H,26,27)/b9-8+/t15-/m0/s1
InChIKeyMLIHNVNBRZHKSX-HVHJFMEUSA-N
XLogP5.41
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.41
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 76615025
2-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 68704554
N-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 24803231
N-(1-acetyl-2,3-dihydroindol-6-yl)-2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 68701762
N-[3-(hydroxymethyl)quinolin-7-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 11854668
2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]benzamide
CID 11855647
2-methyl-N-(1,5-naphthyridin-3-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 68703609
methyl 2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzoate
CID 68702082
N-(2,3-dihydro-1H-inden-4-yl)-2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 68704570
N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 68719665
N-[7-(hydroxymethyl)quinolin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 24803060
N-(6-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 87544312

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
The IUPAC name of N-[(3S)-3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide (CID 59138753) is N-[(3S)-3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide.
What is the SMILES notation for N-[(3S)-3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
The canonical SMILES for N-[(3S)-3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide is CC[C@H]1COc2cc(NC(=O)c3ccc(/C=C/C(F)(F)F)cc3C)ccc2N1.
What is the InChIKey of N-[(3S)-3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
The InChIKey is MLIHNVNBRZHKSX-HVHJFMEUSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-3-15-12-28-19-11-16(5-7-18(19)25-15)26-20(27)17-6-4-14(10-13(17)2)8-9-21(22,23)24/h4-11,15,25H,3,12H2,1-2H3,(H,26,27)/b9-8+/t15-/m0/s1.
What are the key properties of N-[(3S)-3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
N-[(3S)-3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide has a molecular weight of 390.41 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide is sourced from PubChem (CID 59138753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).