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

C23H22F6N2O3 — CID 118325000

IUPAC1-[3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid
SMILESCC1(C)CN(CC(F)(F)F)c2c(cc(C(F)(F)F)cc2-c2cccc(N3CC(C(=O)O)C3)c2)O1
InChIInChI=1S/C23H22F6N2O3/c1-21(2)11-31(12-22(24,25)26)19-17(7-15(23(27,28)29)8-18(19)34-21)13-4-3-5-16(6-13)30-9-14(10-30)20(32)33/h3-8,14H,9-12H2,1-2H3,(H,32,33)
InChIKeyTZNOSGDSVVVVLV-UHFFFAOYSA-N
MW488.43 g/mol
LogP5.43
Rot. Bonds4

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

1-[3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid (PubChem CID 118325000) has the molecular formula C23H22F6N2O3 and a molecular weight of 488.43 g/mol. Its IUPAC name is 1-[3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid
PubChem CID118325000
Molecular FormulaC23H22F6N2O3
Molecular Weight488.43 g/mol
Exact Mass488.15
IUPAC Name1-[3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid
SMILESCC1(C)CN(CC(F)(F)F)c2c(cc(C(F)(F)F)cc2-c2cccc(N3CC(C(=O)O)C3)c2)O1
InChIInChI=1S/C23H22F6N2O3/c1-21(2)11-31(12-22(24,25)26)19-17(7-15(23(27,28)29)8-18(19)34-21)13-4-3-5-16(6-13)30-9-14(10-30)20(32)33/h3-8,14H,9-12H2,1-2H3,(H,32,33)
InChIKeyTZNOSGDSVVVVLV-UHFFFAOYSA-N
XLogP5.43
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)-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-dimethyl-4-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid (CID 118325000) is 1-[3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid is CC1(C)CN(CC(F)(F)F)c2c(cc(C(F)(F)F)cc2-c2cccc(N3CC(C(=O)O)C3)c2)O1.
What is the InChIKey of 1-[3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is TZNOSGDSVVVVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N2O3/c1-21(2)11-31(12-22(24,25)26)19-17(7-15(23(27,28)29)8-18(19)34-21)13-4-3-5-16(6-13)30-9-14(10-30)20(32)33/h3-8,14H,9-12H2,1-2H3,(H,32,33).
What are the key properties of 1-[3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid?
1-[3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 488.43 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118325000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).