N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

C15H12F4N4O3 — CID 137366499

IUPACN-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC1=NOC(C(=O)NCc2ccc(-c3noc(C(F)(F)F)n3)c(F)c2)C1
InChIInChI=1S/C15H12F4N4O3/c1-7-4-11(25-22-7)13(24)20-6-8-2-3-9(10(16)5-8)12-21-14(26-23-12)15(17,18)19/h2-3,5,11H,4,6H2,1H3,(H,20,24)
InChIKeyVUNKHBAXQBPOHX-UHFFFAOYSA-N
MW372.28 g/mol
LogP2.68
Rot. Bonds4

About N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 137366499) has the molecular formula C15H12F4N4O3 and a molecular weight of 372.28 g/mol. Its IUPAC name is N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID137366499
Molecular FormulaC15H12F4N4O3
Molecular Weight372.28 g/mol
Exact Mass372.08
IUPAC NameN-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC1=NOC(C(=O)NCc2ccc(-c3noc(C(F)(F)F)n3)c(F)c2)C1
InChIInChI=1S/C15H12F4N4O3/c1-7-4-11(25-22-7)13(24)20-6-8-2-3-9(10(16)5-8)12-21-14(26-23-12)15(17,18)19/h2-3,5,11H,4,6H2,1H3,(H,20,24)
InChIKeyVUNKHBAXQBPOHX-UHFFFAOYSA-N
XLogP2.68
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 137366499) is N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide is CC1=NOC(C(=O)NCc2ccc(-c3noc(C(F)(F)F)n3)c(F)c2)C1.
What is the InChIKey of N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is VUNKHBAXQBPOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N4O3/c1-7-4-11(25-22-7)13(24)20-6-8-2-3-9(10(16)5-8)12-21-14(26-23-12)15(17,18)19/h2-3,5,11H,4,6H2,1H3,(H,20,24).
What are the key properties of N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 372.28 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 137366499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).