dipropan-2-yl 2-[[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-(methylcarbamoyl)benzene-1,4-dicarboxylate

C51H36F12N4O10 — CID 58819168

IUPACdipropan-2-yl 2-[[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-(methylcarbamoyl)benzene-1,4-dicarboxylate
SMILESCNC(=O)c1cc(C(=O)OC(C)C)c(C(=O)Nc2ccc(-c3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(C)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3C(F)(F)F)c(C(F)(F)F)c2)cc1C(=O)OC(C)C
InChIInChI=1S/C51H36F12N4O10/c1-21(2)76-45(74)35-20-32(36(46(75)77-22(3)4)19-31(35)39(68)64-5)40(69)65-25-9-13-27(37(17-25)48(52,53)54)28-14-10-26(18-38(28)49(55,56)57)67-43(72)30-12-8-24(16-34(30)44(67)73)47(50(58,59)60,51(61,62)63)23-7-11-29-33(15-23)42(71)66(6)41(29)70/h7-22H,1-6H3,(H,64,68)(H,65,69)
InChIKeyMPLFWHMJQWKEAT-UHFFFAOYSA-N
MW1092.84 g/mol
LogP10.57
Rot. Bonds11

About dipropan-2-yl 2-[[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-(methylcarbamoyl)benzene-1,4-dicarboxylate

dipropan-2-yl 2-[[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-(methylcarbamoyl)benzene-1,4-dicarboxylate (PubChem CID 58819168) has the molecular formula C51H36F12N4O10 and a molecular weight of 1092.84 g/mol. Its IUPAC name is dipropan-2-yl 2-[[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-(methylcarbamoyl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 2-[[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-(methylcarbamoyl)benzene-1,4-dicarboxylate
PubChem CID58819168
Molecular FormulaC51H36F12N4O10
Molecular Weight1092.84 g/mol
Exact Mass1092.22
IUPAC Namedipropan-2-yl 2-[[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-(methylcarbamoyl)benzene-1,4-dicarboxylate
SMILESCNC(=O)c1cc(C(=O)OC(C)C)c(C(=O)Nc2ccc(-c3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(C)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3C(F)(F)F)c(C(F)(F)F)c2)cc1C(=O)OC(C)C
InChIInChI=1S/C51H36F12N4O10/c1-21(2)76-45(74)35-20-32(36(46(75)77-22(3)4)19-31(35)39(68)64-5)40(69)65-25-9-13-27(37(17-25)48(52,53)54)28-14-10-26(18-38(28)49(55,56)57)67-43(72)30-12-8-24(16-34(30)44(67)73)47(50(58,59)60,51(61,62)63)23-7-11-29-33(15-23)42(71)66(6)41(29)70/h7-22H,1-6H3,(H,64,68)(H,65,69)
InChIKeyMPLFWHMJQWKEAT-UHFFFAOYSA-N
XLogP10.57
TPSA185.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001092.84
LogP ≤ 510.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze dipropan-2-yl 2-[[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-(methylcarbamoyl)benzene-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-[[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-(methylcarbamoyl)benzene-1,4-dicarboxylate?
The IUPAC name of dipropan-2-yl 2-[[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-(methylcarbamoyl)benzene-1,4-dicarboxylate (CID 58819168) is dipropan-2-yl 2-[[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-(methylcarbamoyl)benzene-1,4-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 2-[[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-(methylcarbamoyl)benzene-1,4-dicarboxylate?
The canonical SMILES for dipropan-2-yl 2-[[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-(methylcarbamoyl)benzene-1,4-dicarboxylate is CNC(=O)c1cc(C(=O)OC(C)C)c(C(=O)Nc2ccc(-c3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(C)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3C(F)(F)F)c(C(F)(F)F)c2)cc1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-[[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-(methylcarbamoyl)benzene-1,4-dicarboxylate?
The InChIKey is MPLFWHMJQWKEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36F12N4O10/c1-21(2)76-45(74)35-20-32(36(46(75)77-22(3)4)19-31(35)39(68)64-5)40(69)65-25-9-13-27(37(17-25)48(52,53)54)28-14-10-26(18-38(28)49(55,56)57)67-43(72)30-12-8-24(16-34(30)44(67)73)47(50(58,59)60,51(61,62)63)23-7-11-29-33(15-23)42(71)66(6)41(29)70/h7-22H,1-6H3,(H,64,68)(H,65,69).
What are the key properties of dipropan-2-yl 2-[[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-(methylcarbamoyl)benzene-1,4-dicarboxylate?
dipropan-2-yl 2-[[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-(methylcarbamoyl)benzene-1,4-dicarboxylate has a molecular weight of 1092.84 g/mol, XLogP of 10.57, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-[[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-(methylcarbamoyl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 58819168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).