5-bromo-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyridine-3-carboxamide

C16H10BrF3N2O — CID 90550702

IUPAC5-bromo-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyridine-3-carboxamide
SMILESO=C(NCC#Cc1ccccc1C(F)(F)F)c1cncc(Br)c1
InChIInChI=1S/C16H10BrF3N2O/c17-13-8-12(9-21-10-13)15(23)22-7-3-5-11-4-1-2-6-14(11)16(18,19)20/h1-2,4,6,8-10H,7H2,(H,22,23)
InChIKeyJGNFLLULABRDBY-UHFFFAOYSA-N
MW383.17 g/mol
LogP3.64
Rot. Bonds2

About 5-bromo-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyridine-3-carboxamide

5-bromo-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyridine-3-carboxamide (PubChem CID 90550702) has the molecular formula C16H10BrF3N2O and a molecular weight of 383.17 g/mol. Its IUPAC name is 5-bromo-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyridine-3-carboxamide
PubChem CID90550702
Molecular FormulaC16H10BrF3N2O
Molecular Weight383.17 g/mol
Exact Mass381.99
IUPAC Name5-bromo-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyridine-3-carboxamide
SMILESO=C(NCC#Cc1ccccc1C(F)(F)F)c1cncc(Br)c1
InChIInChI=1S/C16H10BrF3N2O/c17-13-8-12(9-21-10-13)15(23)22-7-3-5-11-4-1-2-6-14(11)16(18,19)20/h1-2,4,6,8-10H,7H2,(H,22,23)
InChIKeyJGNFLLULABRDBY-UHFFFAOYSA-N
XLogP3.64
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.17
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 90550757
4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 121123998
5-methyl-1-phenyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide
CID 90550697
2,4-dimethoxy-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 90550744
5-bromo-N-(2,2-dimethylpropyl)pyridine-3-carboxamide
CID 61381313
N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclobutanecarboxamide
CID 90550872
5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]furan-2-carboxamide
CID 90550845
N-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine
CID 114497826
5-bromo-N-(2-hydroxy-2-methylbutyl)pyridine-3-carboxamide
CID 65111151
5-bromo-N-[4-bromo-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 26197896
5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide
CID 90576815
2-naphthalen-2-yloxy-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550790

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyridine-3-carboxamide (CID 90550702) is 5-bromo-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyridine-3-carboxamide is O=C(NCC#Cc1ccccc1C(F)(F)F)c1cncc(Br)c1.
What is the InChIKey of 5-bromo-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyridine-3-carboxamide?
The InChIKey is JGNFLLULABRDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N2O/c17-13-8-12(9-21-10-13)15(23)22-7-3-5-11-4-1-2-6-14(11)16(18,19)20/h1-2,4,6,8-10H,7H2,(H,22,23).
What are the key properties of 5-bromo-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyridine-3-carboxamide?
5-bromo-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyridine-3-carboxamide has a molecular weight of 383.17 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyridine-3-carboxamide is sourced from PubChem (CID 90550702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).