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

C19H14F6N2O2 — CID 16681867

IUPAC3-[4-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)C1CC(c2ccc(C(F)(F)F)cc2)=NO1
InChIInChI=1S/C19H14F6N2O2/c20-18(21,22)13-6-4-12(5-7-13)15-9-16(29-27-15)17(28)26-10-11-2-1-3-14(8-11)19(23,24)25/h1-8,16H,9-10H2,(H,26,28)
InChIKeyPKFZPFDFKLAVQY-UHFFFAOYSA-N
MW416.32 g/mol
LogP4.53
Rot. Bonds4

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

3-[4-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 16681867) has the molecular formula C19H14F6N2O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID16681867
Molecular FormulaC19H14F6N2O2
Molecular Weight416.32 g/mol
Exact Mass416.10
IUPAC Name3-[4-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)C1CC(c2ccc(C(F)(F)F)cc2)=NO1
InChIInChI=1S/C19H14F6N2O2/c20-18(21,22)13-6-4-12(5-7-13)15-9-16(29-27-15)17(28)26-10-11-2-1-3-14(8-11)19(23,24)25/h1-8,16H,9-10H2,(H,26,28)
InChIKeyPKFZPFDFKLAVQY-UHFFFAOYSA-N
XLogP4.53
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 16681867) is 3-[4-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)C1CC(c2ccc(C(F)(F)F)cc2)=NO1.
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is PKFZPFDFKLAVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N2O2/c20-18(21,22)13-6-4-12(5-7-13)15-9-16(29-27-15)17(28)26-10-11-2-1-3-14(8-11)19(23,24)25/h1-8,16H,9-10H2,(H,26,28).
What are the key properties of 3-[4-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-[4-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 416.32 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 16681867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).