N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide

C21H15F3N6O4 — CID 146650361

IUPACN-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide
SMILESCc1ccccc1C(=O)Nc1nc(NC(=O)c2ccno2)n(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C21H15F3N6O4/c1-12-4-2-3-5-15(12)17(31)26-19-28-20(27-18(32)16-10-11-25-34-16)30(29-19)13-6-8-14(9-7-13)33-21(22,23)24/h2-11H,1H3,(H2,26,27,28,29,31,32)
InChIKeyORJIFSGBNPONJH-UHFFFAOYSA-N
MW472.38 g/mol
LogP3.97
Rot. Bonds6

About N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide

N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide (PubChem CID 146650361) has the molecular formula C21H15F3N6O4 and a molecular weight of 472.38 g/mol. Its IUPAC name is N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide
PubChem CID146650361
Molecular FormulaC21H15F3N6O4
Molecular Weight472.38 g/mol
Exact Mass472.11
IUPAC NameN-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide
SMILESCc1ccccc1C(=O)Nc1nc(NC(=O)c2ccno2)n(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C21H15F3N6O4/c1-12-4-2-3-5-15(12)17(31)26-19-28-20(27-18(32)16-10-11-25-34-16)30(29-19)13-6-8-14(9-7-13)33-21(22,23)24/h2-11H,1H3,(H2,26,27,28,29,31,32)
InChIKeyORJIFSGBNPONJH-UHFFFAOYSA-N
XLogP3.97
TPSA124.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide (CID 146650361) is N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide is Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccno2)n(-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is ORJIFSGBNPONJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O4/c1-12-4-2-3-5-15(12)17(31)26-19-28-20(27-18(32)16-10-11-25-34-16)30(29-19)13-6-8-14(9-7-13)33-21(22,23)24/h2-11H,1H3,(H2,26,27,28,29,31,32).
What are the key properties of N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide?
N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 472.38 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 146650361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).