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

C29H17BrF12N2O5 — CID 164806252

IUPACN-[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
SMILESO=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
InChIInChI=1S/C29H17BrF12N2O5/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/h1-3,6-10,12,25H,4-5,11H2,(H,43,45)
InChIKeyZUSOIDBLTUZVAA-UHFFFAOYSA-N
MW781.34 g/mol
LogP9.11
Rot. Bonds9

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-[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 (PubChem CID 164806252) has the molecular formula C29H17BrF12N2O5 and a molecular weight of 781.34 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.

Molecular Properties

Compound NameN-[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
PubChem CID164806252
Molecular FormulaC29H17BrF12N2O5
Molecular Weight781.34 g/mol
Exact Mass780.01
IUPAC NameN-[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
SMILESO=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
InChIInChI=1S/C29H17BrF12N2O5/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/h1-3,6-10,12,25H,4-5,11H2,(H,43,45)
InChIKeyZUSOIDBLTUZVAA-UHFFFAOYSA-N
XLogP9.11
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.34
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide
CID 158845288
N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide
CID 155095632
3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylsulfonylphenyl]-2-fluorobenzamide
CID 170552093
ethyl 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(pyridine-3-carbonyl)anilino]acetate
CID 175592378
6-chloro-N-(cyclopropylmethyl)-N-[3-[[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]pyridine-3-carboxamide
CID 166590156
3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-N-[2,6-dibromo-4-(2-fluoropropan-2-yl)phenyl]-2-fluorobenzamide
CID 164819581
N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 146573644
3-amino-N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluorobenzamide;N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(cyclopropylmethylamino)-2-fluorobenzamide;2-cyclopropylacetaldehyde
CID 159129172
N-[3-[[2-bromo-6-(difluoromethoxy)-4-(2-fluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2-fluoropyridine-4-carboxamide;N-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(1-cyclopropylethyl)pyridine-4-carboxamide;N-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-6-fluoropyridine-3-carboxamide
CID 163615115
N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[ethyl-(2-methoxybenzoyl)amino]-2-fluorobenzamide
CID 154622963
ditert-butyl 2-[[N-(3-aminobenzoyl)-3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]methyl]propanedioate
CID 88944621

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?
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 (CID 164806252) 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.
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?
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 is 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.
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?
The InChIKey is ZUSOIDBLTUZVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17BrF12N2O5/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/h1-3,6-10,12,25H,4-5,11H2,(H,43,45).
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-[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 has a molecular weight of 781.34 g/mol, XLogP of 9.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 164806252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).