3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-N-[2,6-dibromo-4-(2-fluoropropan-2-yl)phenyl]-2-fluorobenzamide

C27H23Br2F3N2O2 — CID 164819581

IUPAC3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-N-[2,6-dibromo-4-(2-fluoropropan-2-yl)phenyl]-2-fluorobenzamide
SMILESCC(C)(F)c1cc(Br)c(NC(=O)c2cccc(N(CC3CC3)C(=O)c3ccc(F)cc3)c2F)c(Br)c1
InChIInChI=1S/C27H23Br2F3N2O2/c1-27(2,32)17-12-20(28)24(21(29)13-17)33-25(35)19-4-3-5-22(23(19)31)34(14-15-6-7-15)26(36)16-8-10-18(30)11-9-16/h3-5,8-13,15H,6-7,14H2,1-2H3,(H,33,35)
InChIKeyAZTGPROSRNAURE-UHFFFAOYSA-N
MW624.30 g/mol
LogP8.00
Rot. Bonds7

About 3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-N-[2,6-dibromo-4-(2-fluoropropan-2-yl)phenyl]-2-fluorobenzamide

3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-N-[2,6-dibromo-4-(2-fluoropropan-2-yl)phenyl]-2-fluorobenzamide (PubChem CID 164819581) has the molecular formula C27H23Br2F3N2O2 and a molecular weight of 624.30 g/mol. Its IUPAC name is 3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-N-[2,6-dibromo-4-(2-fluoropropan-2-yl)phenyl]-2-fluorobenzamide.

Molecular Properties

Compound Name3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-N-[2,6-dibromo-4-(2-fluoropropan-2-yl)phenyl]-2-fluorobenzamide
PubChem CID164819581
Molecular FormulaC27H23Br2F3N2O2
Molecular Weight624.30 g/mol
Exact Mass622.01
IUPAC Name3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-N-[2,6-dibromo-4-(2-fluoropropan-2-yl)phenyl]-2-fluorobenzamide
SMILESCC(C)(F)c1cc(Br)c(NC(=O)c2cccc(N(CC3CC3)C(=O)c3ccc(F)cc3)c2F)c(Br)c1
InChIInChI=1S/C27H23Br2F3N2O2/c1-27(2,32)17-12-20(28)24(21(29)13-17)33-25(35)19-4-3-5-22(23(19)31)34(14-15-6-7-15)26(36)16-8-10-18(30)11-9-16/h3-5,8-13,15H,6-7,14H2,1-2H3,(H,33,35)
InChIKeyAZTGPROSRNAURE-UHFFFAOYSA-N
XLogP8.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.30
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylsulfonylphenyl]-2-fluorobenzamide
CID 170552093
N-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-6-(trifluoromethyl)phenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide
CID 146368048
N-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide
CID 163759574
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
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide
CID 87288995
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-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide
CID 138497314
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
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
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
[3-[[2-bromo-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(4-fluorobenzoyl)anilino] cyclopropanecarboxylate
CID 176548908

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-N-[2,6-dibromo-4-(2-fluoropropan-2-yl)phenyl]-2-fluorobenzamide?
The IUPAC name of 3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-N-[2,6-dibromo-4-(2-fluoropropan-2-yl)phenyl]-2-fluorobenzamide (CID 164819581) is 3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-N-[2,6-dibromo-4-(2-fluoropropan-2-yl)phenyl]-2-fluorobenzamide.
What is the SMILES notation for 3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-N-[2,6-dibromo-4-(2-fluoropropan-2-yl)phenyl]-2-fluorobenzamide?
The canonical SMILES for 3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-N-[2,6-dibromo-4-(2-fluoropropan-2-yl)phenyl]-2-fluorobenzamide is CC(C)(F)c1cc(Br)c(NC(=O)c2cccc(N(CC3CC3)C(=O)c3ccc(F)cc3)c2F)c(Br)c1.
What is the InChIKey of 3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-N-[2,6-dibromo-4-(2-fluoropropan-2-yl)phenyl]-2-fluorobenzamide?
The InChIKey is AZTGPROSRNAURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Br2F3N2O2/c1-27(2,32)17-12-20(28)24(21(29)13-17)33-25(35)19-4-3-5-22(23(19)31)34(14-15-6-7-15)26(36)16-8-10-18(30)11-9-16/h3-5,8-13,15H,6-7,14H2,1-2H3,(H,33,35).
What are the key properties of 3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-N-[2,6-dibromo-4-(2-fluoropropan-2-yl)phenyl]-2-fluorobenzamide?
3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-N-[2,6-dibromo-4-(2-fluoropropan-2-yl)phenyl]-2-fluorobenzamide has a molecular weight of 624.30 g/mol, XLogP of 8.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-N-[2,6-dibromo-4-(2-fluoropropan-2-yl)phenyl]-2-fluorobenzamide is sourced from PubChem (CID 164819581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).