dimethyl 5-[[2-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate

C20H24F3N3O6 — CID 43062015

IUPACdimethyl 5-[[2-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CN2CCC(C(=O)NCC(F)(F)F)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C20H24F3N3O6/c1-31-18(29)13-7-14(19(30)32-2)9-15(8-13)25-16(27)10-26-5-3-12(4-6-26)17(28)24-11-20(21,22)23/h7-9,12H,3-6,10-11H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyZYAXIMYUBGEYJZ-UHFFFAOYSA-N
MW459.42 g/mol
LogP1.59
Rot. Bonds7

About dimethyl 5-[[2-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 43062015) has the molecular formula C20H24F3N3O6 and a molecular weight of 459.42 g/mol. Its IUPAC name is dimethyl 5-[[2-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID43062015
Molecular FormulaC20H24F3N3O6
Molecular Weight459.42 g/mol
Exact Mass459.16
IUPAC Namedimethyl 5-[[2-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CN2CCC(C(=O)NCC(F)(F)F)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C20H24F3N3O6/c1-31-18(29)13-7-14(19(30)32-2)9-15(8-13)25-16(27)10-26-5-3-12(4-6-26)17(28)24-11-20(21,22)23/h7-9,12H,3-6,10-11H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyZYAXIMYUBGEYJZ-UHFFFAOYSA-N
XLogP1.59
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[[2-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

Dimethyl 5-[(3-fluorobenzoyl)amino]isophthalate
CID 875384
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CID 2814472
Dimethyl 5-[(pentafluorobenzoyl)amino]isophthalate
CID 2169568
6-({[3,5-Bis(methoxycarbonyl)phenyl]amino}carbonyl)-3-cyclohexene-1-carboxylic acid
CID 2932721
Dimethyl 5-[({1-[(4-fluorophenyl)carbonyl]-3-oxopiperazin-2-yl}acetyl)amino]benzene-1,3-dicarboxylate
CID 3969534
Dimethyl 5-[(2-fluorobenzoyl)amino]isophthalate
CID 310566
Dimethyl 5-[(cyclopropylcarbonyl)amino]isophthalate
CID 895975
Dimethyl 5-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 2089404
Methyl 3-{[(4-benzyl-1-piperazinyl)acetyl]amino}benzoate
CID 2231830
Dimethyl 5-[(2-cyclopentylacetyl)amino]benzene-1,3-dicarboxylate
CID 2682961
Dimethyl 5-{[(1-benzoyl-3-oxo-2-piperazinyl)acetyl]amino}isophthalate
CID 2979988
Dimethyl 5-{[(4-benzyl-2-oxomorpholin-3-yl)acetyl]amino}isophthalate
CID 16421755

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate (CID 43062015) is dimethyl 5-[[2-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CN2CCC(C(=O)NCC(F)(F)F)CC2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is ZYAXIMYUBGEYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O6/c1-31-18(29)13-7-14(19(30)32-2)9-15(8-13)25-16(27)10-26-5-3-12(4-6-26)17(28)24-11-20(21,22)23/h7-9,12H,3-6,10-11H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of dimethyl 5-[[2-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 459.42 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 43062015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).