4-[2-[4-carboxy-3-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]acetyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione

C70H80F6N2O10 — CID 167624968

IUPAC4-[2-[4-carboxy-3-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]acetyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
SMILESCC1CCC(CC2CCC(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)CC2)CC1.CCC(=O)c1cc(C(C)(c2ccc(C(=O)O)c(C(=O)CC3CCC(CC4CCC(C)CC4)CC3)c2)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C36H43F3O6.C34H37F3N2O4/c1-4-31(40)29-19-25(13-15-27(29)33(42)43)35(3,36(37,38)39)26-14-16-28(34(44)45)30(20-26)32(41)18-24-11-9-23(10-12-24)17-22-7-5-21(2)6-8-22;1-19-4-6-20(7-5-19)16-21-8-12-24(13-9-21)39-31(42)26-15-11-23(18-28(26)32(39)43)33(2,34(35,36)37)22-10-14-25-27(17-22)30(41)38(3)29(25)40/h13-16,19-24H,4-12,17-18H2,1-3H3,(H,42,43)(H,44,45);10-11,14-15,17-21,24H,4-9,12-13,16H2,1-3H3
InChIKeyMZAGVWKRLZRDLT-UHFFFAOYSA-N
MW1223.40 g/mol
LogP16.29
Rot. Bonds16

About 4-[2-[4-carboxy-3-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]acetyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione

4-[2-[4-carboxy-3-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]acetyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (PubChem CID 167624968) has the molecular formula C70H80F6N2O10 and a molecular weight of 1223.40 g/mol. Its IUPAC name is 4-[2-[4-carboxy-3-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]acetyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-[4-carboxy-3-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]acetyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
PubChem CID167624968
Molecular FormulaC70H80F6N2O10
Molecular Weight1223.40 g/mol
Exact Mass1222.57
IUPAC Name4-[2-[4-carboxy-3-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]acetyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
SMILESCC1CCC(CC2CCC(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)CC2)CC1.CCC(=O)c1cc(C(C)(c2ccc(C(=O)O)c(C(=O)CC3CCC(CC4CCC(C)CC4)CC3)c2)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C36H43F3O6.C34H37F3N2O4/c1-4-31(40)29-19-25(13-15-27(29)33(42)43)35(3,36(37,38)39)26-14-16-28(34(44)45)30(20-26)32(41)18-24-11-9-23(10-12-24)17-22-7-5-21(2)6-8-22;1-19-4-6-20(7-5-19)16-21-8-12-24(13-9-21)39-31(42)26-15-11-23(18-28(26)32(39)43)33(2,34(35,36)37)22-10-14-25-27(17-22)30(41)38(3)29(25)40/h13-16,19-24H,4-12,17-18H2,1-3H3,(H,42,43)(H,44,45);10-11,14-15,17-21,24H,4-9,12-13,16H2,1-3H3
InChIKeyMZAGVWKRLZRDLT-UHFFFAOYSA-N
XLogP16.29
TPSA183.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.40
LogP ≤ 516.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[4-carboxy-3-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]acetyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione 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

4-{[5-({2-[(4-carboxyphenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl}carbonyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl]methyl}benzoic acid
CID 2263603
2-[[3-(4-Fluorophenyl)-2-(hydroxymethyl)-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methyl]isoindole-1,3-dione
CID 9829290
3-[5-[1,1,1,3,3,3-Hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(4-methylcyclohexyl)benzoic acid
CID 20782848
2-[2-Carboxy-4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-5-methylbenzoic acid
CID 20782876
[5-[2-(2-Benzoyloxy-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] benzoate
CID 57867056
5-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]isoindole-1,3-dione
CID 58855100
5-[2-[4-Carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
CID 59133270
N-(2-hydroxyethyl)-3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzamide;3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid
CID 87303381
4-[(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid
CID 122676147
4-[9b-(2-phenylethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid
CID 122676150
4-[7-(1,1,1,2-tetrafluoropropan-2-yl)-9b-[[4-(trifluoromethyl)phenyl]methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid
CID 122676158
4-[9b-[(4-ethylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid
CID 122676159

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carboxy-3-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]acetyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?
The IUPAC name of 4-[2-[4-carboxy-3-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]acetyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (CID 167624968) is 4-[2-[4-carboxy-3-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]acetyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 4-[2-[4-carboxy-3-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]acetyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 4-[2-[4-carboxy-3-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]acetyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione is CC1CCC(CC2CCC(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)CC2)CC1.CCC(=O)c1cc(C(C)(c2ccc(C(=O)O)c(C(=O)CC3CCC(CC4CCC(C)CC4)CC3)c2)C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 4-[2-[4-carboxy-3-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]acetyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?
The InChIKey is MZAGVWKRLZRDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3O6.C34H37F3N2O4/c1-4-31(40)29-19-25(13-15-27(29)33(42)43)35(3,36(37,38)39)26-14-16-28(34(44)45)30(20-26)32(41)18-24-11-9-23(10-12-24)17-22-7-5-21(2)6-8-22;1-19-4-6-20(7-5-19)16-21-8-12-24(13-9-21)39-31(42)26-15-11-23(18-28(26)32(39)43)33(2,34(35,36)37)22-10-14-25-27(17-22)30(41)38(3)29(25)40/h13-16,19-24H,4-12,17-18H2,1-3H3,(H,42,43)(H,44,45);10-11,14-15,17-21,24H,4-9,12-13,16H2,1-3H3.
What are the key properties of 4-[2-[4-carboxy-3-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]acetyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?
4-[2-[4-carboxy-3-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]acetyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione has a molecular weight of 1223.40 g/mol, XLogP of 16.29, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-carboxy-3-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]acetyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 167624968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).