2-[(4aR,7aS)-3-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide

C16H18F3N3O3 — CID 56775377

IUPAC2-[(4aR,7aS)-3-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
SMILESNC(=O)CN1C(=O)CO[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]21
InChIInChI=1S/C16H18F3N3O3/c17-16(18,19)11-3-1-10(2-4-11)5-21-6-12-13(7-21)25-9-15(24)22(12)8-14(20)23/h1-4,12-13H,5-9H2,(H2,20,23)/t12-,13+/m1/s1
InChIKeyNVRNWNJCBJNQPW-OLZOCXBDSA-N
MW357.33 g/mol
LogP0.60
Rot. Bonds4

About 2-[(4aR,7aS)-3-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide

2-[(4aR,7aS)-3-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide (PubChem CID 56775377) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is 2-[(4aR,7aS)-3-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(4aR,7aS)-3-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
PubChem CID56775377
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Name2-[(4aR,7aS)-3-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
SMILESNC(=O)CN1C(=O)CO[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]21
InChIInChI=1S/C16H18F3N3O3/c17-16(18,19)11-3-1-10(2-4-11)5-21-6-12-13(7-21)25-9-15(24)22(12)8-14(20)23/h1-4,12-13H,5-9H2,(H2,20,23)/t12-,13+/m1/s1
InChIKeyNVRNWNJCBJNQPW-OLZOCXBDSA-N
XLogP0.60
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4aR,7aS)-3-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-3-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
The IUPAC name of 2-[(4aR,7aS)-3-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide (CID 56775377) is 2-[(4aR,7aS)-3-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide.
What is the SMILES notation for 2-[(4aR,7aS)-3-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
The canonical SMILES for 2-[(4aR,7aS)-3-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide is NC(=O)CN1C(=O)CO[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]21.
What is the InChIKey of 2-[(4aR,7aS)-3-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
The InChIKey is NVRNWNJCBJNQPW-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c17-16(18,19)11-3-1-10(2-4-11)5-21-6-12-13(7-21)25-9-15(24)22(12)8-14(20)23/h1-4,12-13H,5-9H2,(H2,20,23)/t12-,13+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-3-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
2-[(4aR,7aS)-3-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide has a molecular weight of 357.33 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-3-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide is sourced from PubChem (CID 56775377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).