[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate

C21H18F3N3O4 — CID 46627435

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
SMILESCn1c(CCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)nc2ccccc2c1=O
InChIInChI=1S/C21H18F3N3O4/c1-27-17(26-16-8-3-2-7-15(16)20(27)30)9-10-19(29)31-12-18(28)25-14-6-4-5-13(11-14)21(22,23)24/h2-8,11H,9-10,12H2,1H3,(H,25,28)
InChIKeyPVPCDHONYKBGJC-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.07
Rot. Bonds6

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate (PubChem CID 46627435) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
PubChem CID46627435
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
SMILESCn1c(CCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)nc2ccccc2c1=O
InChIInChI=1S/C21H18F3N3O4/c1-27-17(26-16-8-3-2-7-15(16)20(27)30)9-10-19(29)31-12-18(28)25-14-6-4-5-13(11-14)21(22,23)24/h2-8,11H,9-10,12H2,1H3,(H,25,28)
InChIKeyPVPCDHONYKBGJC-UHFFFAOYSA-N
XLogP3.07
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 38178587
[2-(3-methylbutylamino)-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 30933282
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55476478
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 30933396
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55424345
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55424386
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4903059
2-[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126476982
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 46627228
1-methyl-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42657371
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 16579827
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46648771

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate (CID 46627435) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate is Cn1c(CCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)nc2ccccc2c1=O.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
The InChIKey is PVPCDHONYKBGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c1-27-17(26-16-8-3-2-7-15(16)20(27)30)9-10-19(29)31-12-18(28)25-14-6-4-5-13(11-14)21(22,23)24/h2-8,11H,9-10,12H2,1H3,(H,25,28).
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate has a molecular weight of 433.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate is sourced from PubChem (CID 46627435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).