N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(2,2-difluoroethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide

C24H25F2N7O2 — CID 53464907

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(2,2-difluoroethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(NCC(F)F)c2)nn1
InChIInChI=1S/C24H25F2N7O2/c1-14-5-6-15(23(34)29-22-9-20(35-31-22)24(2,3)4)8-19(14)33-13-18(30-32-33)16-7-17(11-27-10-16)28-12-21(25)26/h5-11,13,21,28H,12H2,1-4H3,(H,29,31,34)
InChIKeyWNYONRPCXMBITO-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.85
Rot. Bonds7

About N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(2,2-difluoroethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(2,2-difluoroethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide (PubChem CID 53464907) has the molecular formula C24H25F2N7O2 and a molecular weight of 481.51 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(2,2-difluoroethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(2,2-difluoroethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide
PubChem CID53464907
Molecular FormulaC24H25F2N7O2
Molecular Weight481.51 g/mol
Exact Mass481.20
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(2,2-difluoroethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(NCC(F)F)c2)nn1
InChIInChI=1S/C24H25F2N7O2/c1-14-5-6-15(23(34)29-22-9-20(35-31-22)24(2,3)4)8-19(14)33-13-18(30-32-33)16-7-17(11-27-10-16)28-12-21(25)26/h5-11,13,21,28H,12H2,1-4H3,(H,29,31,34)
InChIKeyWNYONRPCXMBITO-UHFFFAOYSA-N
XLogP4.85
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.85
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)-3-[4-[5-(2,2-difluoroethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(2,2-difluoroethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide (CID 53464907) is N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(2,2-difluoroethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(2,2-difluoroethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(2,2-difluoroethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(NCC(F)F)c2)nn1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(2,2-difluoroethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide?
The InChIKey is WNYONRPCXMBITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O2/c1-14-5-6-15(23(34)29-22-9-20(35-31-22)24(2,3)4)8-19(14)33-13-18(30-32-33)16-7-17(11-27-10-16)28-12-21(25)26/h5-11,13,21,28H,12H2,1-4H3,(H,29,31,34).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(2,2-difluoroethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(2,2-difluoroethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide has a molecular weight of 481.51 g/mol, XLogP of 4.85, 7 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)-3-[4-[5-(2,2-difluoroethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 53464907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).