dimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate

C19H14ClF3N2O7 — CID 2160723

IUPACdimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)N[C@@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)c1
InChIInChI=1S/C19H14ClF3N2O7/c1-29-15(26)9-3-5-11(16(27)30-2)12(7-9)24-17(28)25-19(18(21,22)23)31-13-6-4-10(20)8-14(13)32-19/h3-8H,1-2H3,(H2,24,25,28)/t19-/m0/s1
InChIKeySGVCAXQMEDFWOC-IBGZPJMESA-N
MW474.78 g/mol
LogP3.72
Rot. Bonds4

About dimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate

dimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate (PubChem CID 2160723) has the molecular formula C19H14ClF3N2O7 and a molecular weight of 474.78 g/mol. Its IUPAC name is dimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate
PubChem CID2160723
Molecular FormulaC19H14ClF3N2O7
Molecular Weight474.78 g/mol
Exact Mass474.04
IUPAC Namedimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)N[C@@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)c1
InChIInChI=1S/C19H14ClF3N2O7/c1-29-15(26)9-3-5-11(16(27)30-2)12(7-9)24-17(28)25-19(18(21,22)23)31-13-6-4-10(20)8-14(13)32-19/h3-8H,1-2H3,(H2,24,25,28)/t19-/m0/s1
InChIKeySGVCAXQMEDFWOC-IBGZPJMESA-N
XLogP3.72
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.78
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 2-[[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate
CID 5192460
1-(4-bromo-3-methylphenyl)-3-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2160674
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea
CID 3474903
dimethyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 2209325
1-butyl-3-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2160739
dimethyl 2-[(2,5-dichlorobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1279607
dimethyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]benzene-1,4-dicarboxylate
CID 22388140
3-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]propyl-dimethylazanium
CID 2160751
methyl 4-chloro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
CID 2440555
dimethyl 2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate
CID 1358412
(2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 1192885
dimethyl 2-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 4804810

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate (CID 2160723) is dimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)N[C@@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)c1.
What is the InChIKey of dimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate?
The InChIKey is SGVCAXQMEDFWOC-IBGZPJMESA-N. The full InChI is InChI=1S/C19H14ClF3N2O7/c1-29-15(26)9-3-5-11(16(27)30-2)12(7-9)24-17(28)25-19(18(21,22)23)31-13-6-4-10(20)8-14(13)32-19/h3-8H,1-2H3,(H2,24,25,28)/t19-/m0/s1.
What are the key properties of dimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate?
dimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate has a molecular weight of 474.78 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 2160723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).