6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2H-1,3-benzoxazin-4-one

C22H24F3N3O3 — CID 67758567

IUPAC6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2H-1,3-benzoxazin-4-one
SMILESCOc1ccc2c(c1)C(=O)N(CCN1CCN(c3cccc(C(F)(F)F)c3)CC1)CO2
InChIInChI=1S/C22H24F3N3O3/c1-30-18-5-6-20-19(14-18)21(29)28(15-31-20)12-9-26-7-10-27(11-8-26)17-4-2-3-16(13-17)22(23,24)25/h2-6,13-14H,7-12,15H2,1H3
InChIKeyABCMVXKWURYWII-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.33
Rot. Bonds5

About 6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2H-1,3-benzoxazin-4-one

6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2H-1,3-benzoxazin-4-one (PubChem CID 67758567) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is 6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2H-1,3-benzoxazin-4-one
PubChem CID67758567
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2H-1,3-benzoxazin-4-one
SMILESCOc1ccc2c(c1)C(=O)N(CCN1CCN(c3cccc(C(F)(F)F)c3)CC1)CO2
InChIInChI=1S/C22H24F3N3O3/c1-30-18-5-6-20-19(14-18)21(29)28(15-31-20)12-9-26-7-10-27(11-8-26)17-4-2-3-16(13-17)22(23,24)25/h2-6,13-14H,7-12,15H2,1H3
InChIKeyABCMVXKWURYWII-UHFFFAOYSA-N
XLogP3.33
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2H-1,3-benzoxazin-4-one with MolForge

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Related Compounds

6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-2H-1,3-benzoxazin-4-one;hydrochloride
CID 139612894
2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8547900
6-methoxy-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]chromen-4-one
CID 51001825
2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one
CID 162663239
6-methoxy-11,11-dimethyl-9-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione
CID 121000104
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
1-(2-methoxyethyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one
CID 10277233
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
1-[3-(trifluoromethyl)phenyl]-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxymethyl]piperazine
CID 3051828
4-methyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-imidazol-2-one
CID 143125296
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate
CID 55397563

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2H-1,3-benzoxazin-4-one?
The IUPAC name of 6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2H-1,3-benzoxazin-4-one (CID 67758567) is 6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2H-1,3-benzoxazin-4-one.
What is the SMILES notation for 6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2H-1,3-benzoxazin-4-one?
The canonical SMILES for 6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2H-1,3-benzoxazin-4-one is COc1ccc2c(c1)C(=O)N(CCN1CCN(c3cccc(C(F)(F)F)c3)CC1)CO2.
What is the InChIKey of 6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2H-1,3-benzoxazin-4-one?
The InChIKey is ABCMVXKWURYWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-30-18-5-6-20-19(14-18)21(29)28(15-31-20)12-9-26-7-10-27(11-8-26)17-4-2-3-16(13-17)22(23,24)25/h2-6,13-14H,7-12,15H2,1H3.
What are the key properties of 6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2H-1,3-benzoxazin-4-one?
6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2H-1,3-benzoxazin-4-one has a molecular weight of 435.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2H-1,3-benzoxazin-4-one is sourced from PubChem (CID 67758567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).