N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(cyclopropylmethylamino)-2-fluorobenzamide;2,2-difluoro-1,3-benzodioxole-5-carbonyl chloride;2,2-difluoro-1,3-benzodioxole-5-carboxylic acid

C66H39Br2ClF26N4O14 — CID 165001758

About N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(cyclopropylmethylamino)-2-fluorobenzamide;2,2-difluoro-1,3-benzodioxole-5-carbonyl chloride;2,2-difluoro-1,3-benzodioxole-5-carboxylic acid

N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(cyclopropylmethylamino)-2-fluorobenzamide;2,2-difluoro-1,3-benzodioxole-5-carbonyl chloride;2,2-difluoro-1,3-benzodioxole-5-carboxylic acid (PubChem CID 165001758) has the molecular formula C66H39Br2ClF26N4O14 and a molecular weight of 1801.26 g/mol. Its IUPAC name is N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(cyclopropylmethylamino)-2-fluorobenzamide;2,2-difluoro-1,3-benzodioxole-5-carbonyl chloride;2,2-difluoro-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

• Compound Name: N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(cyclopropylmethylamino)-2-fluorobenzamide;2,2-difluoro-1,3-benzodioxole-5-carbonyl chloride;2,2-difluoro-1,3-benzodioxole-5-carboxylic acid
• PubChem CID: 165001758
• Molecular Formula: C66H39Br2ClF26N4O14
• Molecular Weight: 1801.26 g/mol
• Exact Mass: 1798.01
• IUPAC Name: N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(cyclopropylmethylamino)-2-fluorobenzamide;2,2-difluoro-1,3-benzodioxole-5-carbonyl chloride;2,2-difluoro-1,3-benzodioxole-5-carboxylic acid
• SMILES: O=C(Cl)c1ccc2c(c1)OC(F)(F)O2.O=C(Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)F)c1cccc(N(CC2CC2)C(=O)c2ccc3c(c2)OC(F)(F)O3)c1F.O=C(Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)F)c1cccc(NCC2CC2)c1F.O=C(O)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C29H17BrF12N2O5.C21H15BrF10N2O2.C8H3ClF2O3.C8H4F2O4/c30-16-9-14(26(34,27(35,36)37)28(38,39)40)10-20(47-25(32)33)22(16)43-23(45)15-2-1-3-17(21(15)31)44(11-12-4-5-12)24(46)13-6-7-18-19(8-13)49-29(41,42)48-18;22-12-6-10(19(26,20(27,28)29)21(30,31)32)7-14(36-18(24)25)16(12)34-17(35)11-2-1-3-13(15(11)23)33-8-9-4-5-9;9-7(12)4-1-2-5-6(3-4)14-8(10,11)13-5;9-8(10)13-5-2-1-4(7(11)12)3-6(5)14-8/h1-3,6-10,12,25H,4-5,11H2,(H,43,45);1-3,6-7,9,18,33H,4-5,8H2,(H,34,35);1-3H;1-3H,(H,11,12)
• InChIKey: IIZDWIQRNFOYEE-UHFFFAOYSA-N
• XLogP: 20.76
• TPSA: 218.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1801.26
LogP ≤ 5	20.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(cyclopropylmethylamino)-2-fluorobenzamide;2,2-difluoro-1,3-benzodioxole-5-carbonyl chloride;2,2-difluoro-1,3-benzodioxole-5-carboxylic acid?

The IUPAC name of N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(cyclopropylmethylamino)-2-fluorobenzamide;2,2-difluoro-1,3-benzodioxole-5-carbonyl chloride;2,2-difluoro-1,3-benzodioxole-5-carboxylic acid (CID 165001758) is N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(cyclopropylmethylamino)-2-fluorobenzamide;2,2-difluoro-1,3-benzodioxole-5-carbonyl chloride;2,2-difluoro-1,3-benzodioxole-5-carboxylic acid.

What is the SMILES notation for N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(cyclopropylmethylamino)-2-fluorobenzamide;2,2-difluoro-1,3-benzodioxole-5-carbonyl chloride;2,2-difluoro-1,3-benzodioxole-5-carboxylic acid?

The canonical SMILES for N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(cyclopropylmethylamino)-2-fluorobenzamide;2,2-difluoro-1,3-benzodioxole-5-carbonyl chloride;2,2-difluoro-1,3-benzodioxole-5-carboxylic acid is O=C(Cl)c1ccc2c(c1)OC(F)(F)O2.O=C(Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)F)c1cccc(N(CC2CC2)C(=O)c2ccc3c(c2)OC(F)(F)O3)c1F.O=C(Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)F)c1cccc(NCC2CC2)c1F.O=C(O)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(cyclopropylmethylamino)-2-fluorobenzamide;2,2-difluoro-1,3-benzodioxole-5-carbonyl chloride;2,2-difluoro-1,3-benzodioxole-5-carboxylic acid?

The InChIKey is IIZDWIQRNFOYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17BrF12N2O5.C21H15BrF10N2O2.C8H3ClF2O3.C8H4F2O4/c30-16-9-14(26(34,27(35,36)37)28(38,39)40)10-20(47-25(32)33)22(16)43-23(45)15-2-1-3-17(21(15)31)44(11-12-4-5-12)24(46)13-6-7-18-19(8-13)49-29(41,42)48-18;22-12-6-10(19(26,20(27,28)29)21(30,31)32)7-14(36-18(24)25)16(12)34-17(35)11-2-1-3-13(15(11)23)33-8-9-4-5-9;9-7(12)4-1-2-5-6(3-4)14-8(10,11)13-5;9-8(10)13-5-2-1-4(7(11)12)3-6(5)14-8/h1-3,6-10,12,25H,4-5,11H2,(H,43,45);1-3,6-7,9,18,33H,4-5,8H2,(H,34,35);1-3H;1-3H,(H,11,12).

What are the key properties of N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(cyclopropylmethylamino)-2-fluorobenzamide;2,2-difluoro-1,3-benzodioxole-5-carbonyl chloride;2,2-difluoro-1,3-benzodioxole-5-carboxylic acid?

N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(cyclopropylmethylamino)-2-fluorobenzamide;2,2-difluoro-1,3-benzodioxole-5-carbonyl chloride;2,2-difluoro-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 1801.26 g/mol, XLogP of 20.76, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(cyclopropylmethylamino)-2-fluorobenzamide;2,2-difluoro-1,3-benzodioxole-5-carbonyl chloride;2,2-difluoro-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 165001758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).