2-[3,5-bis(trifluoromethyl)phenoxy]-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide

C21H14F8N2O3 — CID 90863373

IUPAC2-[3,5-bis(trifluoromethyl)phenoxy]-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide
SMILESCc1c(F)cc(C(C)NC(=O)c2coc(Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1F
InChIInChI=1S/C21H14F8N2O3/c1-9-15(22)3-11(4-16(9)23)10(2)30-18(32)17-8-33-19(31-17)34-14-6-12(20(24,25)26)5-13(7-14)21(27,28)29/h3-8,10H,1-2H3,(H,30,32)
InChIKeyAKJNPPWWVGDOOP-UHFFFAOYSA-N
MW494.34 g/mol
LogP6.58
Rot. Bonds5

About 2-[3,5-bis(trifluoromethyl)phenoxy]-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide

2-[3,5-bis(trifluoromethyl)phenoxy]-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 90863373) has the molecular formula C21H14F8N2O3 and a molecular weight of 494.34 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenoxy]-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenoxy]-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide
PubChem CID90863373
Molecular FormulaC21H14F8N2O3
Molecular Weight494.34 g/mol
Exact Mass494.09
IUPAC Name2-[3,5-bis(trifluoromethyl)phenoxy]-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide
SMILESCc1c(F)cc(C(C)NC(=O)c2coc(Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1F
InChIInChI=1S/C21H14F8N2O3/c1-9-15(22)3-11(4-16(9)23)10(2)30-18(32)17-8-33-19(31-17)34-14-6-12(20(24,25)26)5-13(7-14)21(27,28)29/h3-8,10H,1-2H3,(H,30,32)
InChIKeyAKJNPPWWVGDOOP-UHFFFAOYSA-N
XLogP6.58
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.34
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenoxy]-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenoxy]-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide (CID 90863373) is 2-[3,5-bis(trifluoromethyl)phenoxy]-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenoxy]-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenoxy]-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide is Cc1c(F)cc(C(C)NC(=O)c2coc(Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1F.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenoxy]-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is AKJNPPWWVGDOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F8N2O3/c1-9-15(22)3-11(4-16(9)23)10(2)30-18(32)17-8-33-19(31-17)34-14-6-12(20(24,25)26)5-13(7-14)21(27,28)29/h3-8,10H,1-2H3,(H,30,32).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenoxy]-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide?
2-[3,5-bis(trifluoromethyl)phenoxy]-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 494.34 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenoxy]-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 90863373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).