4-methyl-7-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one

C22H24F3N3O2 — CID 10788207

IUPAC4-methyl-7-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C22H24F3N3O2/c1-26-19-6-5-16(13-20(19)30-15-21(26)29)7-8-27-9-11-28(12-10-27)18-4-2-3-17(14-18)22(23,24)25/h2-6,13-14H,7-12,15H2,1H3
InChIKeySSCLTWOBCGOAKP-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.43
Rot. Bonds4

About 4-methyl-7-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one

4-methyl-7-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one (PubChem CID 10788207) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is 4-methyl-7-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-7-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one
PubChem CID10788207
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name4-methyl-7-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C22H24F3N3O2/c1-26-19-6-5-16(13-20(19)30-15-21(26)29)7-8-27-9-11-28(12-10-27)18-4-2-3-17(14-18)22(23,24)25/h2-6,13-14H,7-12,15H2,1H3
InChIKeySSCLTWOBCGOAKP-UHFFFAOYSA-N
XLogP3.43
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-7-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one (CID 10788207) is 4-methyl-7-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-7-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-7-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one is CN1C(=O)COc2cc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21.
What is the InChIKey of 4-methyl-7-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one?
The InChIKey is SSCLTWOBCGOAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-26-19-6-5-16(13-20(19)30-15-21(26)29)7-8-27-9-11-28(12-10-27)18-4-2-3-17(14-18)22(23,24)25/h2-6,13-14H,7-12,15H2,1H3.
What are the key properties of 4-methyl-7-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one?
4-methyl-7-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one has a molecular weight of 419.45 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 10788207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).