N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazol-1-yl]benzamide

C24H24F3N7O2 — CID 53464655

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(NCC(F)(F)F)c2)nn1
InChIInChI=1S/C24H24F3N7O2/c1-14-5-6-15(22(35)30-21-9-20(36-32-21)23(2,3)4)8-19(14)34-12-18(31-33-34)16-7-17(11-28-10-16)29-13-24(25,26)27/h5-12,29H,13H2,1-4H3,(H,30,32,35)
InChIKeyHAOABJDDIWARPY-UHFFFAOYSA-N
MW499.50 g/mol
LogP5.15
Rot. Bonds6

About N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazol-1-yl]benzamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazol-1-yl]benzamide (PubChem CID 53464655) has the molecular formula C24H24F3N7O2 and a molecular weight of 499.50 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazol-1-yl]benzamide
PubChem CID53464655
Molecular FormulaC24H24F3N7O2
Molecular Weight499.50 g/mol
Exact Mass499.19
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(NCC(F)(F)F)c2)nn1
InChIInChI=1S/C24H24F3N7O2/c1-14-5-6-15(22(35)30-21-9-20(36-32-21)23(2,3)4)8-19(14)34-12-18(31-33-34)16-7-17(11-28-10-16)29-13-24(25,26)27/h5-12,29H,13H2,1-4H3,(H,30,32,35)
InChIKeyHAOABJDDIWARPY-UHFFFAOYSA-N
XLogP5.15
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.50
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazol-1-yl]benzamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazol-1-yl]benzamide (CID 53464655) is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazol-1-yl]benzamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazol-1-yl]benzamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(NCC(F)(F)F)c2)nn1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazol-1-yl]benzamide?
The InChIKey is HAOABJDDIWARPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O2/c1-14-5-6-15(22(35)30-21-9-20(36-32-21)23(2,3)4)8-19(14)34-12-18(31-33-34)16-7-17(11-28-10-16)29-13-24(25,26)27/h5-12,29H,13H2,1-4H3,(H,30,32,35).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazol-1-yl]benzamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazol-1-yl]benzamide has a molecular weight of 499.50 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazol-1-yl]benzamide is sourced from PubChem (CID 53464655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).