1-[3-[2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid

C22H23F3N2O3 — CID 118325297

IUPAC1-[3-[2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid
SMILESCN1CC(C)(C)Oc2cc(C(F)(F)F)cc(-c3cccc(N4CC(C(=O)O)C4)c3)c21
InChIInChI=1S/C22H23F3N2O3/c1-21(2)12-26(3)19-17(8-15(22(23,24)25)9-18(19)30-21)13-5-4-6-16(7-13)27-10-14(11-27)20(28)29/h4-9,14H,10-12H2,1-3H3,(H,28,29)
InChIKeyMHLIIKCXTIPQSM-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.50
Rot. Bonds3

About 1-[3-[2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid

1-[3-[2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid (PubChem CID 118325297) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 1-[3-[2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid
PubChem CID118325297
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name1-[3-[2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid
SMILESCN1CC(C)(C)Oc2cc(C(F)(F)F)cc(-c3cccc(N4CC(C(=O)O)C4)c3)c21
InChIInChI=1S/C22H23F3N2O3/c1-21(2)12-26(3)19-17(8-15(22(23,24)25)9-18(19)30-21)13-5-4-6-16(7-13)27-10-14(11-27)20(28)29/h4-9,14H,10-12H2,1-3H3,(H,28,29)
InChIKeyMHLIIKCXTIPQSM-UHFFFAOYSA-N
XLogP4.50
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid 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 1-[3-[2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid (CID 118325297) is 1-[3-[2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid is CN1CC(C)(C)Oc2cc(C(F)(F)F)cc(-c3cccc(N4CC(C(=O)O)C4)c3)c21.
What is the InChIKey of 1-[3-[2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is MHLIIKCXTIPQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-21(2)12-26(3)19-17(8-15(22(23,24)25)9-18(19)30-21)13-5-4-6-16(7-13)27-10-14(11-27)20(28)29/h4-9,14H,10-12H2,1-3H3,(H,28,29).
What are the key properties of 1-[3-[2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid?
1-[3-[2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 420.43 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,2,4-trimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118325297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).