[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C20H17ClFN3O4 — CID 30474693

IUPAC[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C20H17ClFN3O4/c1-25(11-15-16(21)3-2-4-17(15)22)19(27)12-29-20(28)13-5-7-14(8-6-13)24-18(26)9-10-23/h2-8H,9,11-12H2,1H3,(H,24,26)
InChIKeyUZRSPKXFNMPHES-UHFFFAOYSA-N
MW417.82 g/mol
LogP3.15
Rot. Bonds7

About [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 30474693) has the molecular formula C20H17ClFN3O4 and a molecular weight of 417.82 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID30474693
Molecular FormulaC20H17ClFN3O4
Molecular Weight417.82 g/mol
Exact Mass417.09
IUPAC Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C20H17ClFN3O4/c1-25(11-15-16(21)3-2-4-17(15)22)19(27)12-29-20(28)13-5-7-14(8-6-13)24-18(26)9-10-23/h2-8H,9,11-12H2,1H3,(H,24,26)
InChIKeyUZRSPKXFNMPHES-UHFFFAOYSA-N
XLogP3.15
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate with MolForge

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Related Compounds

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 55313861
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46608995
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 55315127
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 30473677
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 46684915
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 55315201
2-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 31181878
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55314998
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548655
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8663056
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2099680

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 30474693) is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1.
What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is UZRSPKXFNMPHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O4/c1-25(11-15-16(21)3-2-4-17(15)22)19(27)12-29-20(28)13-5-7-14(8-6-13)24-18(26)9-10-23/h2-8H,9,11-12H2,1H3,(H,24,26).
What are the key properties of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 417.82 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 30474693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).