4-[[2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide

C20H18F3N3O3 — CID 139348040

IUPAC4-[[2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide
SMILESC#CC(C)(C)NC(=O)c1cc(NC(=O)Cc2cc(C(F)(F)F)ccc2O)ccn1
InChIInChI=1S/C20H18F3N3O3/c1-4-19(2,3)26-18(29)15-11-14(7-8-24-15)25-17(28)10-12-9-13(20(21,22)23)5-6-16(12)27/h1,5-9,11,27H,10H2,2-3H3,(H,26,29)(H,24,25,28)
InChIKeyHRPCFPRLKHWAGD-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.13
Rot. Bonds5

About 4-[[2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide

4-[[2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide (PubChem CID 139348040) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 4-[[2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide
PubChem CID139348040
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name4-[[2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide
SMILESC#CC(C)(C)NC(=O)c1cc(NC(=O)Cc2cc(C(F)(F)F)ccc2O)ccn1
InChIInChI=1S/C20H18F3N3O3/c1-4-19(2,3)26-18(29)15-11-14(7-8-24-15)25-17(28)10-12-9-13(20(21,22)23)5-6-16(12)27/h1,5-9,11,27H,10H2,2-3H3,(H,26,29)(H,24,25,28)
InChIKeyHRPCFPRLKHWAGD-UHFFFAOYSA-N
XLogP3.13
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide?
The IUPAC name of 4-[[2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide (CID 139348040) is 4-[[2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide is C#CC(C)(C)NC(=O)c1cc(NC(=O)Cc2cc(C(F)(F)F)ccc2O)ccn1.
What is the InChIKey of 4-[[2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide?
The InChIKey is HRPCFPRLKHWAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-4-19(2,3)26-18(29)15-11-14(7-8-24-15)25-17(28)10-12-9-13(20(21,22)23)5-6-16(12)27/h1,5-9,11,27H,10H2,2-3H3,(H,26,29)(H,24,25,28).
What are the key properties of 4-[[2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide?
4-[[2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide has a molecular weight of 405.38 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 139348040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).