4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;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;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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

C100H104F18N6O16 — CID 159300299

About 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;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;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;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;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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 159300299) has the molecular formula C100H104F18N6O16 and a molecular weight of 1987.92 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;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;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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 Name: 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;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;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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: 159300299
• Molecular Formula: C100H104F18N6O16
• Molecular Weight: 1987.92 g/mol
• Exact Mass: 1986.72
• IUPAC Name: 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;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;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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
• SMILES: 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.CNC(=O)c1ccc(C(c2ccc(C(=O)O)c(C(=O)NC3CCC(CC4CCC(C)CC4)CC3)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.NC1CCC(CC2CCC(N)CC2)CC1.O=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21
• InChI: InChI=1S/C34H38F6N2O6.C34H34F6N2O4.C19H6F6O6.C13H26N2/c1-18-3-5-19(6-4-18)15-20-7-11-23(12-8-20)42-29(44)26-16-21(10-14-25(26)30(45)46)32(33(35,36)37,34(38,39)40)22-9-13-24(28(43)41-2)27(17-22)31(47)48;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;20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h9-10,13-14,16-20,23H,3-8,11-12,15H2,1-2H3,(H,41,43)(H,42,44)(H,45,46)(H,47,48);9-10,13-14,16-20,23H,3-8,11-12,15H2,1-2H3;1-6H;10-13H,1-9,14-15H2
• InChIKey: LBFZVUGZGWSWSH-UHFFFAOYSA-N
• XLogP: 21.18
• TPSA: 346.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1987.92
LogP ≤ 5	21.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;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;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;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;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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 159300299) is 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;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;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;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;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;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;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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.CNC(=O)c1ccc(C(c2ccc(C(=O)O)c(C(=O)NC3CCC(CC4CCC(C)CC4)CC3)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.NC1CCC(CC2CCC(N)CC2)CC1.O=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21.

What is the InChIKey of 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;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;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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 LBFZVUGZGWSWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F6N2O6.C34H34F6N2O4.C19H6F6O6.C13H26N2/c1-18-3-5-19(6-4-18)15-20-7-11-23(12-8-20)42-29(44)26-16-21(10-14-25(26)30(45)46)32(33(35,36)37,34(38,39)40)22-9-13-24(28(43)41-2)27(17-22)31(47)48;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;20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h9-10,13-14,16-20,23H,3-8,11-12,15H2,1-2H3,(H,41,43)(H,42,44)(H,45,46)(H,47,48);9-10,13-14,16-20,23H,3-8,11-12,15H2,1-2H3;1-6H;10-13H,1-9,14-15H2.

What are the key properties of 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;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;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;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;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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 1987.92 g/mol, XLogP of 21.18, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;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;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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 159300299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).