3-[benzoyl(cyano)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide

C81H66F21N7O8 — CID 158140022

About 3-[benzoyl(cyano)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide

3-[benzoyl(cyano)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide (PubChem CID 158140022) has the molecular formula C81H66F21N7O8 and a molecular weight of 1664.42 g/mol. Its IUPAC name is 3-[benzoyl(cyano)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[benzoyl(cyano)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide
• PubChem CID: 158140022
• Molecular Formula: C81H66F21N7O8
• Molecular Weight: 1664.42 g/mol
• Exact Mass: 1663.46
• IUPAC Name: 3-[benzoyl(cyano)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide
• SMILES: COCN(C(=O)c1ccccc1)c1cccc(C(=O)N(C)c2c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)c1.COCN(C(=O)c1ccccc1)c1cccc(C(=O)Nc2c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)c1.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1cccc(N(C#N)C(=O)c2ccccc2)c1
• InChI: InChI=1S/C28H25F7N2O3.C27H23F7N2O3.C26H18F7N3O2/c1-17-13-21(26(29,27(30,31)32)28(33,34)35)14-18(2)23(17)36(3)24(38)20-11-8-12-22(15-20)37(16-40-4)25(39)19-9-6-5-7-10-19;1-16-12-20(25(28,26(29,30)31)27(32,33)34)13-17(2)22(16)35-23(37)19-10-7-11-21(14-19)36(15-39-3)24(38)18-8-5-4-6-9-18;1-15-11-19(24(27,25(28,29)30)26(31,32)33)12-16(2)21(15)35-22(37)18-9-6-10-20(13-18)36(14-34)23(38)17-7-4-3-5-8-17/h5-15H,16H2,1-4H3;4-14H,15H2,1-3H3,(H,35,37);3-13H,1-2H3,(H,35,37)
• InChIKey: FTUYKVZOBUIJGQ-UHFFFAOYSA-N
• XLogP: 21.19
• TPSA: 181.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1664.42
LogP ≤ 5	21.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[benzoyl(cyano)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide?

The IUPAC name of 3-[benzoyl(cyano)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide (CID 158140022) is 3-[benzoyl(cyano)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide.

What is the SMILES notation for 3-[benzoyl(cyano)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide?

The canonical SMILES for 3-[benzoyl(cyano)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide is COCN(C(=O)c1ccccc1)c1cccc(C(=O)N(C)c2c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)c1.COCN(C(=O)c1ccccc1)c1cccc(C(=O)Nc2c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)c1.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1cccc(N(C#N)C(=O)c2ccccc2)c1.

What is the InChIKey of 3-[benzoyl(cyano)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide?

The InChIKey is FTUYKVZOBUIJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F7N2O3.C27H23F7N2O3.C26H18F7N3O2/c1-17-13-21(26(29,27(30,31)32)28(33,34)35)14-18(2)23(17)36(3)24(38)20-11-8-12-22(15-20)37(16-40-4)25(39)19-9-6-5-7-10-19;1-16-12-20(25(28,26(29,30)31)27(32,33)34)13-17(2)22(16)35-23(37)19-10-7-11-21(14-19)36(15-39-3)24(38)18-8-5-4-6-9-18;1-15-11-19(24(27,25(28,29)30)26(31,32)33)12-16(2)21(15)35-22(37)18-9-6-10-20(13-18)36(14-34)23(38)17-7-4-3-5-8-17/h5-15H,16H2,1-4H3;4-14H,15H2,1-3H3,(H,35,37);3-13H,1-2H3,(H,35,37).

What are the key properties of 3-[benzoyl(cyano)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide?

3-[benzoyl(cyano)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide has a molecular weight of 1664.42 g/mol, XLogP of 21.19, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzoyl(cyano)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide is sourced from PubChem (CID 158140022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).