methyl 3-[(2,2-difluoroacetyl)amino]-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate

C18H14F4N2O5 — CID 130277590

IUPACmethyl 3-[(2,2-difluoroacetyl)amino]-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2cccc3c2OC(F)(F)O3)c(NC(=O)C(F)F)c1
InChIInChI=1S/C18H14F4N2O5/c1-27-17(26)9-5-6-11(12(7-9)24-16(25)15(19)20)23-8-10-3-2-4-13-14(10)29-18(21,22)28-13/h2-7,15,23H,8H2,1H3,(H,24,25)
InChIKeyWEPFVNYWGQMVSR-UHFFFAOYSA-N
MW414.31 g/mol
LogP3.61
Rot. Bonds6

About methyl 3-[(2,2-difluoroacetyl)amino]-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate

methyl 3-[(2,2-difluoroacetyl)amino]-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate (PubChem CID 130277590) has the molecular formula C18H14F4N2O5 and a molecular weight of 414.31 g/mol. Its IUPAC name is methyl 3-[(2,2-difluoroacetyl)amino]-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2,2-difluoroacetyl)amino]-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate
PubChem CID130277590
Molecular FormulaC18H14F4N2O5
Molecular Weight414.31 g/mol
Exact Mass414.08
IUPAC Namemethyl 3-[(2,2-difluoroacetyl)amino]-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2cccc3c2OC(F)(F)O3)c(NC(=O)C(F)F)c1
InChIInChI=1S/C18H14F4N2O5/c1-27-17(26)9-5-6-11(12(7-9)24-16(25)15(19)20)23-8-10-3-2-4-13-14(10)29-18(21,22)28-13/h2-7,15,23H,8H2,1H3,(H,24,25)
InChIKeyWEPFVNYWGQMVSR-UHFFFAOYSA-N
XLogP3.61
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2,2-difluoroacetyl)amino]-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate with MolForge

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Related Compounds

Methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457069
Ethyl 4-[(1,3-benzodioxol-5-ylmethyl)amino]benzoate
CID 3238214
Methyl 4-[(1,3-benzodioxol-5-ylcarbonyl)amino]benzoate
CID 876555
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 22427150
N-(1,3-benzodioxol-5-ylmethyl)-4-(dimethylamino)benzamide
CID 787295
[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2378812
Ethyl 3-amino-4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}benzoate
CID 5303071
N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1296199
[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 4792189
Methyl 1-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxaline-6-carboxylate
CID 141462644
Propyl 4-((3-(1,3-benzodioxol-5-YL)acryloyl)amino)benzoate
CID 1591466
N-(1,3-benzodioxol-5-ylmethyl)-3-(isobutyrylamino)benzamide
CID 890321

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,2-difluoroacetyl)amino]-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate?
The IUPAC name of methyl 3-[(2,2-difluoroacetyl)amino]-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate (CID 130277590) is methyl 3-[(2,2-difluoroacetyl)amino]-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate.
What is the SMILES notation for methyl 3-[(2,2-difluoroacetyl)amino]-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate?
The canonical SMILES for methyl 3-[(2,2-difluoroacetyl)amino]-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate is COC(=O)c1ccc(NCc2cccc3c2OC(F)(F)O3)c(NC(=O)C(F)F)c1.
What is the InChIKey of methyl 3-[(2,2-difluoroacetyl)amino]-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate?
The InChIKey is WEPFVNYWGQMVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O5/c1-27-17(26)9-5-6-11(12(7-9)24-16(25)15(19)20)23-8-10-3-2-4-13-14(10)29-18(21,22)28-13/h2-7,15,23H,8H2,1H3,(H,24,25).
What are the key properties of methyl 3-[(2,2-difluoroacetyl)amino]-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate?
methyl 3-[(2,2-difluoroacetyl)amino]-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate has a molecular weight of 414.31 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,2-difluoroacetyl)amino]-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate is sourced from PubChem (CID 130277590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).