3-bromo-6-methoxy-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide

C12H11BrF6N2O3 — CID 135153327

IUPAC3-bromo-6-methoxy-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1nc(C(=O)NCC(C)(O)C(F)(F)F)c(Br)cc1C(F)(F)F
InChIInChI=1S/C12H11BrF6N2O3/c1-10(23,12(17,18)19)4-20-8(22)7-6(13)3-5(11(14,15)16)9(21-7)24-2/h3,23H,4H2,1-2H3,(H,20,22)
InChIKeyWWAGBDMATWQFGF-UHFFFAOYSA-N
MW425.12 g/mol
LogP2.91
Rot. Bonds4

About 3-bromo-6-methoxy-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide

3-bromo-6-methoxy-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 135153327) has the molecular formula C12H11BrF6N2O3 and a molecular weight of 425.12 g/mol. Its IUPAC name is 3-bromo-6-methoxy-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-6-methoxy-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID135153327
Molecular FormulaC12H11BrF6N2O3
Molecular Weight425.12 g/mol
Exact Mass423.99
IUPAC Name3-bromo-6-methoxy-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1nc(C(=O)NCC(C)(O)C(F)(F)F)c(Br)cc1C(F)(F)F
InChIInChI=1S/C12H11BrF6N2O3/c1-10(23,12(17,18)19)4-20-8(22)7-6(13)3-5(11(14,15)16)9(21-7)24-2/h3,23H,4H2,1-2H3,(H,20,22)
InChIKeyWWAGBDMATWQFGF-UHFFFAOYSA-N
XLogP2.91
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.12
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methoxy-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 3-bromo-6-methoxy-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide (CID 135153327) is 3-bromo-6-methoxy-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-bromo-6-methoxy-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 3-bromo-6-methoxy-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide is COc1nc(C(=O)NCC(C)(O)C(F)(F)F)c(Br)cc1C(F)(F)F.
What is the InChIKey of 3-bromo-6-methoxy-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is WWAGBDMATWQFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF6N2O3/c1-10(23,12(17,18)19)4-20-8(22)7-6(13)3-5(11(14,15)16)9(21-7)24-2/h3,23H,4H2,1-2H3,(H,20,22).
What are the key properties of 3-bromo-6-methoxy-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
3-bromo-6-methoxy-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 425.12 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methoxy-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 135153327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).