3-[(4-cyanobenzoyl)-ethylamino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-2-methoxybenzamide

C29H22F9N3O4 — CID 154622946

About 3-[(4-cyanobenzoyl)-ethylamino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-2-methoxybenzamide

3-[(4-cyanobenzoyl)-ethylamino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-2-methoxybenzamide (PubChem CID 154622946) has the molecular formula C29H22F9N3O4 and a molecular weight of 647.49 g/mol. Its IUPAC name is 3-[(4-cyanobenzoyl)-ethylamino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 3-[(4-cyanobenzoyl)-ethylamino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-2-methoxybenzamide
• PubChem CID: 154622946
• Molecular Formula: C29H22F9N3O4
• Molecular Weight: 647.49 g/mol
• Exact Mass: 647.15
• IUPAC Name: 3-[(4-cyanobenzoyl)-ethylamino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-2-methoxybenzamide
• SMILES: CCN(C(=O)c1ccc(C#N)cc1)c1cccc(C(=O)Nc2c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)F)c1OC
• InChI: InChI=1S/C29H22F9N3O4/c1-4-41(25(43)17-10-8-16(14-39)9-11-17)20-7-5-6-19(23(20)44-3)24(42)40-22-15(2)12-18(13-21(22)45-26(30)31)27(32,28(33,34)35)29(36,37)38/h5-13,26H,4H2,1-3H3,(H,40,42)
• InChIKey: FOOUICDYIVWUGF-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.49
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanobenzoyl)-ethylamino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-2-methoxybenzamide?

The IUPAC name of 3-[(4-cyanobenzoyl)-ethylamino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-2-methoxybenzamide (CID 154622946) is 3-[(4-cyanobenzoyl)-ethylamino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-2-methoxybenzamide.

What is the SMILES notation for 3-[(4-cyanobenzoyl)-ethylamino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-2-methoxybenzamide?

The canonical SMILES for 3-[(4-cyanobenzoyl)-ethylamino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-2-methoxybenzamide is CCN(C(=O)c1ccc(C#N)cc1)c1cccc(C(=O)Nc2c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)F)c1OC.

What is the InChIKey of 3-[(4-cyanobenzoyl)-ethylamino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-2-methoxybenzamide?

The InChIKey is FOOUICDYIVWUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F9N3O4/c1-4-41(25(43)17-10-8-16(14-39)9-11-17)20-7-5-6-19(23(20)44-3)24(42)40-22-15(2)12-18(13-21(22)45-26(30)31)27(32,28(33,34)35)29(36,37)38/h5-13,26H,4H2,1-3H3,(H,40,42).

What are the key properties of 3-[(4-cyanobenzoyl)-ethylamino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-2-methoxybenzamide?

3-[(4-cyanobenzoyl)-ethylamino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-2-methoxybenzamide has a molecular weight of 647.49 g/mol, XLogP of 7.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-cyanobenzoyl)-ethylamino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-2-methoxybenzamide is sourced from PubChem (CID 154622946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).