tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate

C25H21F4NO3 — CID 59029180

IUPACtert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cccc1F)c1cccc(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C25H21F4NO3/c1-25(2,3)33-22(31)14-30(24(32)23-19(27)8-5-9-20(23)28)17-7-4-6-15(12-17)16-10-11-18(26)21(29)13-16/h4-13H,14H2,1-3H3
InChIKeyDHRIHRVULCIBDZ-UHFFFAOYSA-N
MW459.44 g/mol
LogP5.90
Rot. Bonds5

About tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate

tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate (PubChem CID 59029180) has the molecular formula C25H21F4NO3 and a molecular weight of 459.44 g/mol. Its IUPAC name is tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate
PubChem CID59029180
Molecular FormulaC25H21F4NO3
Molecular Weight459.44 g/mol
Exact Mass459.15
IUPAC Nametert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cccc1F)c1cccc(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C25H21F4NO3/c1-25(2,3)33-22(31)14-30(24(32)23-19(27)8-5-9-20(23)28)17-7-4-6-15(12-17)16-10-11-18(26)21(29)13-16/h4-13H,14H2,1-3H3
InChIKeyDHRIHRVULCIBDZ-UHFFFAOYSA-N
XLogP5.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.44
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-methylphenyl)anilino]acetate
CID 59593408
tert-butyl 2-[3-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-(2,6-difluorobenzoyl)anilino]acetate
CID 59593400
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-ethynylphenyl)anilino]acetate
CID 59593379
tert-butyl 2-[3-(4-butylphenyl)-N-(2,6-difluorobenzoyl)anilino]acetate
CID 59029392
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-methylthiophen-2-yl)anilino]acetate
CID 59029413
tert-butyl 2-[3-(3-chlorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate
CID 59029205
tert-butyl 2-(3-acetyl-N-(2,6-difluorobenzoyl)anilino)acetate
CID 59029264
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(1,3-oxazol-5-yl)anilino]acetate
CID 59029303
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate
CID 59029315
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(2,3,4-trimethoxyphenyl)anilino]acetate
CID 59029243
tert-butyl 2-[N-(2-ethyl-6-fluorobenzoyl)-3-(2-methylphenyl)anilino]acetate
CID 143091087
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-[(3-methoxyphenyl)methoxy]anilino]acetate
CID 59029218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate?
The IUPAC name of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate (CID 59029180) is tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate is CC(C)(C)OC(=O)CN(C(=O)c1c(F)cccc1F)c1cccc(-c2ccc(F)c(F)c2)c1.
What is the InChIKey of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate?
The InChIKey is DHRIHRVULCIBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4NO3/c1-25(2,3)33-22(31)14-30(24(32)23-19(27)8-5-9-20(23)28)17-7-4-6-15(12-17)16-10-11-18(26)21(29)13-16/h4-13H,14H2,1-3H3.
What are the key properties of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate?
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate has a molecular weight of 459.44 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate is sourced from PubChem (CID 59029180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).