1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide

C21H22F3N3O2 — CID 118324997

IUPAC1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide
SMILESCC1(C)CN(c2cccc(N3CC(C(N)=O)C3)c2)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C21H22F3N3O2/c1-20(2)12-27(17-7-6-14(21(22,23)24)8-18(17)29-20)16-5-3-4-15(9-16)26-10-13(11-26)19(25)28/h3-9,13H,10-12H2,1-2H3,(H2,25,28)
InChIKeyQEWMYOJJYAWAQD-UHFFFAOYSA-N
MW405.42 g/mol
LogP3.94
Rot. Bonds3

About 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide

1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide (PubChem CID 118324997) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide
PubChem CID118324997
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide
SMILESCC1(C)CN(c2cccc(N3CC(C(N)=O)C3)c2)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C21H22F3N3O2/c1-20(2)12-27(17-7-6-14(21(22,23)24)8-18(17)29-20)16-5-3-4-15(9-16)26-10-13(11-26)19(25)28/h3-9,13H,10-12H2,1-2H3,(H2,25,28)
InChIKeyQEWMYOJJYAWAQD-UHFFFAOYSA-N
XLogP3.94
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide?
The IUPAC name of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide (CID 118324997) is 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide?
The canonical SMILES for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide is CC1(C)CN(c2cccc(N3CC(C(N)=O)C3)c2)c2ccc(C(F)(F)F)cc2O1.
What is the InChIKey of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide?
The InChIKey is QEWMYOJJYAWAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-20(2)12-27(17-7-6-14(21(22,23)24)8-18(17)29-20)16-5-3-4-15(9-16)26-10-13(11-26)19(25)28/h3-9,13H,10-12H2,1-2H3,(H2,25,28).
What are the key properties of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide?
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide has a molecular weight of 405.42 g/mol, XLogP of 3.94, 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-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide is sourced from PubChem (CID 118324997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).