N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide

C21H15F5N4O3 — CID 166634907

IUPACN-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
SMILESCC(F)(F)c1ccc(Cn2cc(NC(=O)c3cc(-c4ccco4)on3)cn2)c(C(F)(F)F)c1
InChIInChI=1S/C21H15F5N4O3/c1-20(22,23)13-5-4-12(15(7-13)21(24,25)26)10-30-11-14(9-27-30)28-19(31)16-8-18(33-29-16)17-3-2-6-32-17/h2-9,11H,10H2,1H3,(H,28,31)
InChIKeyPBGAOXUMLAVJEU-UHFFFAOYSA-N
MW466.37 g/mol
LogP5.56
Rot. Bonds6

About N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide

N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide (PubChem CID 166634907) has the molecular formula C21H15F5N4O3 and a molecular weight of 466.37 g/mol. Its IUPAC name is N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
PubChem CID166634907
Molecular FormulaC21H15F5N4O3
Molecular Weight466.37 g/mol
Exact Mass466.11
IUPAC NameN-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
SMILESCC(F)(F)c1ccc(Cn2cc(NC(=O)c3cc(-c4ccco4)on3)cn2)c(C(F)(F)F)c1
InChIInChI=1S/C21H15F5N4O3/c1-20(22,23)13-5-4-12(15(7-13)21(24,25)26)10-30-11-14(9-27-30)28-19(31)16-8-18(33-29-16)17-3-2-6-32-17/h2-9,11H,10H2,1H3,(H,28,31)
InChIKeyPBGAOXUMLAVJEU-UHFFFAOYSA-N
XLogP5.56
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.37
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide (CID 166634907) is N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide is CC(F)(F)c1ccc(Cn2cc(NC(=O)c3cc(-c4ccco4)on3)cn2)c(C(F)(F)F)c1.
What is the InChIKey of N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is PBGAOXUMLAVJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5N4O3/c1-20(22,23)13-5-4-12(15(7-13)21(24,25)26)10-30-11-14(9-27-30)28-19(31)16-8-18(33-29-16)17-3-2-6-32-17/h2-9,11H,10H2,1H3,(H,28,31).
What are the key properties of N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 466.37 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 166634907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).