4-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

C69H73F12N3O10 — CID 167687633

IUPAC4-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCC1CCC(CC2CCC(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)CC2)CC1.CCC(=O)c1cc(C(c2ccc(C(=O)O)c(C(=O)NC3CCC(CC4CCC(C)CC4)CC3)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C35H39F6NO6.C34H34F6N2O4/c1-3-29(43)27-17-22(10-14-25(27)31(45)46)33(34(36,37)38,35(39,40)41)23-11-15-26(32(47)48)28(18-23)30(44)42-24-12-8-21(9-13-24)16-20-6-4-19(2)5-7-20;1-18-3-5-19(6-4-18)15-20-7-11-23(12-8-20)42-30(45)25-14-10-22(17-27(25)31(42)46)32(33(35,36)37,34(38,39)40)21-9-13-24-26(16-21)29(44)41(2)28(24)43/h10-11,14-15,17-21,24H,3-9,12-13,16H2,1-2H3,(H,42,44)(H,45,46)(H,47,48);9-10,13-14,16-20,23H,3-8,11-12,15H2,1-2H3
InChIKeyWLKVCUDXTZJZCH-UHFFFAOYSA-N
MW1332.33 g/mol
LogP16.29
Rot. Bonds15

About 4-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

4-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 167687633) has the molecular formula C69H73F12N3O10 and a molecular weight of 1332.33 g/mol. Its IUPAC name is 4-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
PubChem CID167687633
Molecular FormulaC69H73F12N3O10
Molecular Weight1332.33 g/mol
Exact Mass1331.51
IUPAC Name4-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCC1CCC(CC2CCC(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)CC2)CC1.CCC(=O)c1cc(C(c2ccc(C(=O)O)c(C(=O)NC3CCC(CC4CCC(C)CC4)CC3)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C35H39F6NO6.C34H34F6N2O4/c1-3-29(43)27-17-22(10-14-25(27)31(45)46)33(34(36,37)38,35(39,40)41)23-11-15-26(32(47)48)28(18-23)30(44)42-24-12-8-21(9-13-24)16-20-6-4-19(2)5-7-20;1-18-3-5-19(6-4-18)15-20-7-11-23(12-8-20)42-30(45)25-14-10-22(17-27(25)31(42)46)32(33(35,36)37,34(38,39)40)21-9-13-24-26(16-21)29(44)41(2)28(24)43/h10-11,14-15,17-21,24H,3-9,12-13,16H2,1-2H3,(H,42,44)(H,45,46)(H,47,48);9-10,13-14,16-20,23H,3-8,11-12,15H2,1-2H3
InChIKeyWLKVCUDXTZJZCH-UHFFFAOYSA-N
XLogP16.29
TPSA195.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001332.33
LogP ≤ 516.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The IUPAC name of 4-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (CID 167687633) is 4-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 4-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 4-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is CC1CCC(CC2CCC(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)CC2)CC1.CCC(=O)c1cc(C(c2ccc(C(=O)O)c(C(=O)NC3CCC(CC4CCC(C)CC4)CC3)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 4-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The InChIKey is WLKVCUDXTZJZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F6NO6.C34H34F6N2O4/c1-3-29(43)27-17-22(10-14-25(27)31(45)46)33(34(36,37)38,35(39,40)41)23-11-15-26(32(47)48)28(18-23)30(44)42-24-12-8-21(9-13-24)16-20-6-4-19(2)5-7-20;1-18-3-5-19(6-4-18)15-20-7-11-23(12-8-20)42-30(45)25-14-10-22(17-27(25)31(42)46)32(33(35,36)37,34(38,39)40)21-9-13-24-26(16-21)29(44)41(2)28(24)43/h10-11,14-15,17-21,24H,3-9,12-13,16H2,1-2H3,(H,42,44)(H,45,46)(H,47,48);9-10,13-14,16-20,23H,3-8,11-12,15H2,1-2H3.
What are the key properties of 4-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
4-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 1332.33 g/mol, XLogP of 16.29, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 167687633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).