N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]-1,2-oxazole-5-carboxamide

C21H18F3N3O4 — CID 127043943

IUPACN-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]-1,2-oxazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1OCCNC(=O)c1ccno1
InChIInChI=1S/C21H18F3N3O4/c1-13-5-6-16(27-19(28)14-3-2-4-15(11-14)21(22,23)24)12-18(13)30-10-9-25-20(29)17-7-8-26-31-17/h2-8,11-12H,9-10H2,1H3,(H,25,29)(H,27,28)
InChIKeyAZDOANPZBGQTAC-UHFFFAOYSA-N
MW433.39 g/mol
LogP4.06
Rot. Bonds7

About N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]-1,2-oxazole-5-carboxamide

N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]-1,2-oxazole-5-carboxamide (PubChem CID 127043943) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]-1,2-oxazole-5-carboxamide
PubChem CID127043943
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC NameN-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]-1,2-oxazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1OCCNC(=O)c1ccno1
InChIInChI=1S/C21H18F3N3O4/c1-13-5-6-16(27-19(28)14-3-2-4-15(11-14)21(22,23)24)12-18(13)30-10-9-25-20(29)17-7-8-26-31-17/h2-8,11-12H,9-10H2,1H3,(H,25,29)(H,27,28)
InChIKeyAZDOANPZBGQTAC-UHFFFAOYSA-N
XLogP4.06
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]-1,2-oxazole-5-carboxamide (CID 127043943) is N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]-1,2-oxazole-5-carboxamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1OCCNC(=O)c1ccno1.
What is the InChIKey of N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]-1,2-oxazole-5-carboxamide?
The InChIKey is AZDOANPZBGQTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c1-13-5-6-16(27-19(28)14-3-2-4-15(11-14)21(22,23)24)12-18(13)30-10-9-25-20(29)17-7-8-26-31-17/h2-8,11-12H,9-10H2,1H3,(H,25,29)(H,27,28).
What are the key properties of N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]-1,2-oxazole-5-carboxamide?
N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]-1,2-oxazole-5-carboxamide has a molecular weight of 433.39 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 127043943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).