N-(4-pyridin-3-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzamide

C17H13F3N2O3 — CID 90579041

IUPACN-(4-pyridin-3-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzamide
SMILESO=C(NCC#CCOc1cccnc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O3/c18-17(19,20)25-14-7-5-13(6-8-14)16(23)22-10-1-2-11-24-15-4-3-9-21-12-15/h3-9,12H,10-11H2,(H,22,23)
InChIKeyVBCKHQOGXPBWBJ-UHFFFAOYSA-N
MW350.30 g/mol
LogP2.79
Rot. Bonds5

About N-(4-pyridin-3-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzamide

N-(4-pyridin-3-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzamide (PubChem CID 90579041) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is N-(4-pyridin-3-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-(4-pyridin-3-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzamide
PubChem CID90579041
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC NameN-(4-pyridin-3-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzamide
SMILESO=C(NCC#CCOc1cccnc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O3/c18-17(19,20)25-14-7-5-13(6-8-14)16(23)22-10-1-2-11-24-15-4-3-9-21-12-15/h3-9,12H,10-11H2,(H,22,23)
InChIKeyVBCKHQOGXPBWBJ-UHFFFAOYSA-N
XLogP2.79
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-pyridin-3-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyano-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide
CID 90579015
3-chloro-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide
CID 90578880
N-(2-pyridin-3-ylethyl)-4-(trifluoromethoxy)benzamide
CID 39559682
N-(4-pyridin-3-yloxybut-2-ynyl)-1,2-oxazole-5-carboxamide
CID 90578764
4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575873
2-methylsulfanyl-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide
CID 90578973
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-3,5-bis(trifluoromethyl)benzamide
CID 90579313
4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 121123998
2-phenoxy-N-(4-pyridin-3-yloxybut-2-ynyl)propanamide
CID 90578916
4-tert-butyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580086
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-4-nitrobenzamide
CID 90579304
2-ethoxy-N-(4-pyridin-3-yloxybut-2-ynyl)naphthalene-1-carboxamide
CID 90578907

Frequently Asked Questions

What is the IUPAC name of N-(4-pyridin-3-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-(4-pyridin-3-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzamide (CID 90579041) is N-(4-pyridin-3-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-(4-pyridin-3-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-(4-pyridin-3-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzamide is O=C(NCC#CCOc1cccnc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(4-pyridin-3-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzamide?
The InChIKey is VBCKHQOGXPBWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3/c18-17(19,20)25-14-7-5-13(6-8-14)16(23)22-10-1-2-11-24-15-4-3-9-21-12-15/h3-9,12H,10-11H2,(H,22,23).
What are the key properties of N-(4-pyridin-3-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzamide?
N-(4-pyridin-3-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzamide has a molecular weight of 350.30 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyridin-3-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 90579041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).