4-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide

C31H40BrF3N6O6S — CID 166455638

IUPAC4-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide
SMILESCC1CC2CC(C)C(NC(=O)Cn3cccc(NC=O)c3=O)C(C1)C2.CNC(=O)C(=O)CCC(C)NC(=O)c1sc(C(F)(F)F)nc1Br
InChIInChI=1S/C19H27N3O3.C12H13BrF3N3O3S/c1-12-6-14-8-13(2)18(15(7-12)9-14)21-17(24)10-22-5-3-4-16(19(22)25)20-11-23;1-5(3-4-6(20)9(21)17-2)18-10(22)7-8(13)19-11(23-7)12(14,15)16/h3-5,11-15,18H,6-10H2,1-2H3,(H,20,23)(H,21,24);5H,3-4H2,1-2H3,(H,17,21)(H,18,22)
InChIKeySPTUSNKRNDZIQC-UHFFFAOYSA-N
MW761.66 g/mol
LogP4.13
Rot. Bonds11

About 4-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide

4-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide (PubChem CID 166455638) has the molecular formula C31H40BrF3N6O6S and a molecular weight of 761.66 g/mol. Its IUPAC name is 4-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide.

Molecular Properties

Compound Name4-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide
PubChem CID166455638
Molecular FormulaC31H40BrF3N6O6S
Molecular Weight761.66 g/mol
Exact Mass760.19
IUPAC Name4-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide
SMILESCC1CC2CC(C)C(NC(=O)Cn3cccc(NC=O)c3=O)C(C1)C2.CNC(=O)C(=O)CCC(C)NC(=O)c1sc(C(F)(F)F)nc1Br
InChIInChI=1S/C19H27N3O3.C12H13BrF3N3O3S/c1-12-6-14-8-13(2)18(15(7-12)9-14)21-17(24)10-22-5-3-4-16(19(22)25)20-11-23;1-5(3-4-6(20)9(21)17-2)18-10(22)7-8(13)19-11(23-7)12(14,15)16/h3-5,11-15,18H,6-10H2,1-2H3,(H,20,23)(H,21,24);5H,3-4H2,1-2H3,(H,17,21)(H,18,22)
InChIKeySPTUSNKRNDZIQC-UHFFFAOYSA-N
XLogP4.13
TPSA168.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500761.66
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide?
The IUPAC name of 4-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide (CID 166455638) is 4-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide.
What is the SMILES notation for 4-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide?
The canonical SMILES for 4-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide is CC1CC2CC(C)C(NC(=O)Cn3cccc(NC=O)c3=O)C(C1)C2.CNC(=O)C(=O)CCC(C)NC(=O)c1sc(C(F)(F)F)nc1Br.
What is the InChIKey of 4-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide?
The InChIKey is SPTUSNKRNDZIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3.C12H13BrF3N3O3S/c1-12-6-14-8-13(2)18(15(7-12)9-14)21-17(24)10-22-5-3-4-16(19(22)25)20-11-23;1-5(3-4-6(20)9(21)17-2)18-10(22)7-8(13)19-11(23-7)12(14,15)16/h3-5,11-15,18H,6-10H2,1-2H3,(H,20,23)(H,21,24);5H,3-4H2,1-2H3,(H,17,21)(H,18,22).
What are the key properties of 4-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide?
4-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide has a molecular weight of 761.66 g/mol, XLogP of 4.13, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide is sourced from PubChem (CID 166455638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).