4-tert-butyl-N-[4-[4-[[4-[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide

C53H36F12N4O6 — CID 148536377

IUPAC4-tert-butyl-N-[4-[4-[[4-[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCCN1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccc(C(=O)Nc5ccc(-c6ccc(NC(=O)c7ccc(C(C)(C)C)cc7)cc6C(F)(F)F)c(C(F)(F)F)c5)cc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O
InChIInChI=1S/C53H36F12N4O6/c1-5-68-44(72)36-18-12-29(22-38(36)45(68)73)49(52(60,61)62,53(63,64)65)30-13-19-37-39(23-30)47(75)69(46(37)74)33-16-8-27(9-17-33)43(71)67-32-15-21-35(41(25-32)51(57,58)59)34-20-14-31(24-40(34)50(54,55)56)66-42(70)26-6-10-28(11-7-26)48(2,3)4/h6-25H,5H2,1-4H3,(H,66,70)(H,67,71)
InChIKeyMRHKSQSARSQNRK-UHFFFAOYSA-N
MW1052.87 g/mol
LogP13.02
Rot. Bonds9

About 4-tert-butyl-N-[4-[4-[[4-[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide

4-tert-butyl-N-[4-[4-[[4-[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 148536377) has the molecular formula C53H36F12N4O6 and a molecular weight of 1052.87 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[4-[[4-[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[4-[[4-[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID148536377
Molecular FormulaC53H36F12N4O6
Molecular Weight1052.87 g/mol
Exact Mass1052.24
IUPAC Name4-tert-butyl-N-[4-[4-[[4-[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCCN1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccc(C(=O)Nc5ccc(-c6ccc(NC(=O)c7ccc(C(C)(C)C)cc7)cc6C(F)(F)F)c(C(F)(F)F)c5)cc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O
InChIInChI=1S/C53H36F12N4O6/c1-5-68-44(72)36-18-12-29(22-38(36)45(68)73)49(52(60,61)62,53(63,64)65)30-13-19-37-39(23-30)47(75)69(46(37)74)33-16-8-27(9-17-33)43(71)67-32-15-21-35(41(25-32)51(57,58)59)34-20-14-31(24-40(34)50(54,55)56)66-42(70)26-6-10-28(11-7-26)48(2,3)4/h6-25H,5H2,1-4H3,(H,66,70)(H,67,71)
InChIKeyMRHKSQSARSQNRK-UHFFFAOYSA-N
XLogP13.02
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.87
LogP ≤ 513.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-N-[4-[4-[[4-[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;1-N-methyl-4-N-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]benzene-1,4-dicarboxamide;2-methyl-5-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 159977264
2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 58363770
N,2-bis(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1079613
N-(1,3-dioxoisoindol-5-yl)-2-ethyl-1,3-dioxoisoindole-5-carboxamide
CID 17172105
5-[(2-ethyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylate
CID 3511151
4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 1211700
2-(4-fluorophenyl)-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-fluorophenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
CID 2832096
2-tert-butyl-N-[4-[(4-tert-butylphenyl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 142023517
CID 19914851
CID 19914851
3-tert-butyl-5-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid
CID 144909708
1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 148615789
5-[2-[2-(3-acetyl-5-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]isoindole-1,3-dione
CID 59992712

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[4-[[4-[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-[4-[[4-[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide (CID 148536377) is 4-tert-butyl-N-[4-[4-[[4-[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[4-[[4-[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-[4-[[4-[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide is CCN1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccc(C(=O)Nc5ccc(-c6ccc(NC(=O)c7ccc(C(C)(C)C)cc7)cc6C(F)(F)F)c(C(F)(F)F)c5)cc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O.
What is the InChIKey of 4-tert-butyl-N-[4-[4-[[4-[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MRHKSQSARSQNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36F12N4O6/c1-5-68-44(72)36-18-12-29(22-38(36)45(68)73)49(52(60,61)62,53(63,64)65)30-13-19-37-39(23-30)47(75)69(46(37)74)33-16-8-27(9-17-33)43(71)67-32-15-21-35(41(25-32)51(57,58)59)34-20-14-31(24-40(34)50(54,55)56)66-42(70)26-6-10-28(11-7-26)48(2,3)4/h6-25H,5H2,1-4H3,(H,66,70)(H,67,71).
What are the key properties of 4-tert-butyl-N-[4-[4-[[4-[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide?
4-tert-butyl-N-[4-[4-[[4-[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1052.87 g/mol, XLogP of 13.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[4-[[4-[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 148536377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).