N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(2-chloro-4-fluorobenzoyl)-methylamino]-4-cyanobenzamide

C26H13BrClF10N3O3 — CID 146259292

About N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(2-chloro-4-fluorobenzoyl)-methylamino]-4-cyanobenzamide

N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(2-chloro-4-fluorobenzoyl)-methylamino]-4-cyanobenzamide (PubChem CID 146259292) has the molecular formula C26H13BrClF10N3O3 and a molecular weight of 720.74 g/mol. Its IUPAC name is N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(2-chloro-4-fluorobenzoyl)-methylamino]-4-cyanobenzamide.

Molecular Properties

• Compound Name: N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(2-chloro-4-fluorobenzoyl)-methylamino]-4-cyanobenzamide
• PubChem CID: 146259292
• Molecular Formula: C26H13BrClF10N3O3
• Molecular Weight: 720.74 g/mol
• Exact Mass: 718.97
• IUPAC Name: N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(2-chloro-4-fluorobenzoyl)-methylamino]-4-cyanobenzamide
• SMILES: CN(C(=O)c1ccc(F)cc1Cl)c1cc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)F)ccc1C#N
• InChI: InChI=1S/C26H13BrClF10N3O3/c1-41(22(43)15-5-4-14(29)9-17(15)28)18-6-11(2-3-12(18)10-39)21(42)40-20-16(27)7-13(8-19(20)44-23(30)31)24(32,25(33,34)35)26(36,37)38/h2-9,23H,1H3,(H,40,42)
• InChIKey: DVGUOVYACHWTEP-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.74
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(2-chloro-4-fluorobenzoyl)-methylamino]-4-cyanobenzamide?

The IUPAC name of N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(2-chloro-4-fluorobenzoyl)-methylamino]-4-cyanobenzamide (CID 146259292) is N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(2-chloro-4-fluorobenzoyl)-methylamino]-4-cyanobenzamide.

What is the SMILES notation for N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(2-chloro-4-fluorobenzoyl)-methylamino]-4-cyanobenzamide?

The canonical SMILES for N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(2-chloro-4-fluorobenzoyl)-methylamino]-4-cyanobenzamide is CN(C(=O)c1ccc(F)cc1Cl)c1cc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)F)ccc1C#N.

What is the InChIKey of N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(2-chloro-4-fluorobenzoyl)-methylamino]-4-cyanobenzamide?

The InChIKey is DVGUOVYACHWTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13BrClF10N3O3/c1-41(22(43)15-5-4-14(29)9-17(15)28)18-6-11(2-3-12(18)10-39)21(42)40-20-16(27)7-13(8-19(20)44-23(30)31)24(32,25(33,34)35)26(36,37)38/h2-9,23H,1H3,(H,40,42).

What are the key properties of N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(2-chloro-4-fluorobenzoyl)-methylamino]-4-cyanobenzamide?

N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(2-chloro-4-fluorobenzoyl)-methylamino]-4-cyanobenzamide has a molecular weight of 720.74 g/mol, XLogP of 8.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(2-chloro-4-fluorobenzoyl)-methylamino]-4-cyanobenzamide is sourced from PubChem (CID 146259292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).