N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide

C17H13BrF6N2O3 — CID 45487839

IUPACN-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESO=C(NCc1ccc(Br)cc1OC(F)(F)F)c1ccc(OCCC(F)(F)F)nc1
InChIInChI=1S/C17H13BrF6N2O3/c18-12-3-1-10(13(7-12)29-17(22,23)24)8-26-15(27)11-2-4-14(25-9-11)28-6-5-16(19,20)21/h1-4,7,9H,5-6,8H2,(H,26,27)
InChIKeyVLVJWVWVJRMAMD-UHFFFAOYSA-N
MW487.19 g/mol
LogP5.00
Rot. Bonds7

About N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide

N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (PubChem CID 45487839) has the molecular formula C17H13BrF6N2O3 and a molecular weight of 487.19 g/mol. Its IUPAC name is N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
PubChem CID45487839
Molecular FormulaC17H13BrF6N2O3
Molecular Weight487.19 g/mol
Exact Mass486.00
IUPAC NameN-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESO=C(NCc1ccc(Br)cc1OC(F)(F)F)c1ccc(OCCC(F)(F)F)nc1
InChIInChI=1S/C17H13BrF6N2O3/c18-12-3-1-10(13(7-12)29-17(22,23)24)8-26-15(27)11-2-4-14(25-9-11)28-6-5-16(19,20)21/h1-4,7,9H,5-6,8H2,(H,26,27)
InChIKeyVLVJWVWVJRMAMD-UHFFFAOYSA-N
XLogP5.00
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.19
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The IUPAC name of N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (CID 45487839) is N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is O=C(NCc1ccc(Br)cc1OC(F)(F)F)c1ccc(OCCC(F)(F)F)nc1.
What is the InChIKey of N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The InChIKey is VLVJWVWVJRMAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF6N2O3/c18-12-3-1-10(13(7-12)29-17(22,23)24)8-26-15(27)11-2-4-14(25-9-11)28-6-5-16(19,20)21/h1-4,7,9H,5-6,8H2,(H,26,27).
What are the key properties of N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide has a molecular weight of 487.19 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is sourced from PubChem (CID 45487839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).