(2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-4H-1,4-benzoxazin-3-one

C18H12F3N3O3 — CID 7096675

IUPAC(2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-4H-1,4-benzoxazin-3-one
SMILESC[C@@]1(c2nc(-c3ccc(C(F)(F)F)cc3)no2)Oc2ccccc2NC1=O
InChIInChI=1S/C18H12F3N3O3/c1-17(15(25)22-12-4-2-3-5-13(12)26-17)16-23-14(24-27-16)10-6-8-11(9-7-10)18(19,20)21/h2-9H,1H3,(H,22,25)/t17-/m1/s1
InChIKeyWARMORZGUHRQHU-QGZVFWFLSA-N
MW375.31 g/mol
LogP4.00
Rot. Bonds2

About (2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-4H-1,4-benzoxazin-3-one

(2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 7096675) has the molecular formula C18H12F3N3O3 and a molecular weight of 375.31 g/mol. Its IUPAC name is (2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-4H-1,4-benzoxazin-3-one
PubChem CID7096675
Molecular FormulaC18H12F3N3O3
Molecular Weight375.31 g/mol
Exact Mass375.08
IUPAC Name(2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-4H-1,4-benzoxazin-3-one
SMILESC[C@@]1(c2nc(-c3ccc(C(F)(F)F)cc3)no2)Oc2ccccc2NC1=O
InChIInChI=1S/C18H12F3N3O3/c1-17(15(25)22-12-4-2-3-5-13(12)26-17)16-23-14(24-27-16)10-6-8-11(9-7-10)18(19,20)21/h2-9H,1H3,(H,22,25)/t17-/m1/s1
InChIKeyWARMORZGUHRQHU-QGZVFWFLSA-N
XLogP4.00
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-4H-1,4-benzoxazin-3-one (CID 7096675) is (2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-4H-1,4-benzoxazin-3-one is C[C@@]1(c2nc(-c3ccc(C(F)(F)F)cc3)no2)Oc2ccccc2NC1=O.
What is the InChIKey of (2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is WARMORZGUHRQHU-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H12F3N3O3/c1-17(15(25)22-12-4-2-3-5-13(12)26-17)16-23-14(24-27-16)10-6-8-11(9-7-10)18(19,20)21/h2-9H,1H3,(H,22,25)/t17-/m1/s1.
What are the key properties of (2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-4H-1,4-benzoxazin-3-one?
(2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 375.31 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 7096675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).