N-[1-(3-bromo-2-methylphenyl)-2-hydroxyethyl]-3,5-dichloropyridine-4-carboxamide

C15H13BrCl2N2O2 — CID 139978166

IUPACN-[1-(3-bromo-2-methylphenyl)-2-hydroxyethyl]-3,5-dichloropyridine-4-carboxamide
SMILESCc1c(Br)cccc1C(CO)NC(=O)c1c(Cl)cncc1Cl
InChIInChI=1S/C15H13BrCl2N2O2/c1-8-9(3-2-4-10(8)16)13(7-21)20-15(22)14-11(17)5-19-6-12(14)18/h2-6,13,21H,7H2,1H3,(H,20,22)
InChIKeyCALGKZMHIXIVLD-UHFFFAOYSA-N
MW404.09 g/mol
LogP3.92
Rot. Bonds4

About N-[1-(3-bromo-2-methylphenyl)-2-hydroxyethyl]-3,5-dichloropyridine-4-carboxamide

N-[1-(3-bromo-2-methylphenyl)-2-hydroxyethyl]-3,5-dichloropyridine-4-carboxamide (PubChem CID 139978166) has the molecular formula C15H13BrCl2N2O2 and a molecular weight of 404.09 g/mol. Its IUPAC name is N-[1-(3-bromo-2-methylphenyl)-2-hydroxyethyl]-3,5-dichloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-bromo-2-methylphenyl)-2-hydroxyethyl]-3,5-dichloropyridine-4-carboxamide
PubChem CID139978166
Molecular FormulaC15H13BrCl2N2O2
Molecular Weight404.09 g/mol
Exact Mass401.95
IUPAC NameN-[1-(3-bromo-2-methylphenyl)-2-hydroxyethyl]-3,5-dichloropyridine-4-carboxamide
SMILESCc1c(Br)cccc1C(CO)NC(=O)c1c(Cl)cncc1Cl
InChIInChI=1S/C15H13BrCl2N2O2/c1-8-9(3-2-4-10(8)16)13(7-21)20-15(22)14-11(17)5-19-6-12(14)18/h2-6,13,21H,7H2,1H3,(H,20,22)
InChIKeyCALGKZMHIXIVLD-UHFFFAOYSA-N
XLogP3.92
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.09
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-2-methylphenyl)-2-hydroxyethyl]-3,5-dichloropyridine-4-carboxamide?
The IUPAC name of N-[1-(3-bromo-2-methylphenyl)-2-hydroxyethyl]-3,5-dichloropyridine-4-carboxamide (CID 139978166) is N-[1-(3-bromo-2-methylphenyl)-2-hydroxyethyl]-3,5-dichloropyridine-4-carboxamide.
What is the SMILES notation for N-[1-(3-bromo-2-methylphenyl)-2-hydroxyethyl]-3,5-dichloropyridine-4-carboxamide?
The canonical SMILES for N-[1-(3-bromo-2-methylphenyl)-2-hydroxyethyl]-3,5-dichloropyridine-4-carboxamide is Cc1c(Br)cccc1C(CO)NC(=O)c1c(Cl)cncc1Cl.
What is the InChIKey of N-[1-(3-bromo-2-methylphenyl)-2-hydroxyethyl]-3,5-dichloropyridine-4-carboxamide?
The InChIKey is CALGKZMHIXIVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2N2O2/c1-8-9(3-2-4-10(8)16)13(7-21)20-15(22)14-11(17)5-19-6-12(14)18/h2-6,13,21H,7H2,1H3,(H,20,22).
What are the key properties of N-[1-(3-bromo-2-methylphenyl)-2-hydroxyethyl]-3,5-dichloropyridine-4-carboxamide?
N-[1-(3-bromo-2-methylphenyl)-2-hydroxyethyl]-3,5-dichloropyridine-4-carboxamide has a molecular weight of 404.09 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-2-methylphenyl)-2-hydroxyethyl]-3,5-dichloropyridine-4-carboxamide is sourced from PubChem (CID 139978166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).