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

C22H12F8N4O2 — CID 148771536

IUPACN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C22H12F8N4O2/c23-13-3-4-15(17(24)6-13)19-7-18(33-36-19)20(35)32-14-8-31-34(10-14)9-11-1-2-12(21(25,26)27)5-16(11)22(28,29)30/h1-8,10H,9H2,(H,32,35)
InChIKeyOIMVADOJYZPJQO-UHFFFAOYSA-N
MW516.35 g/mol
LogP6.15
Rot. Bonds5

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

N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 148771536) has the molecular formula C22H12F8N4O2 and a molecular weight of 516.35 g/mol. Its IUPAC name is N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
PubChem CID148771536
Molecular FormulaC22H12F8N4O2
Molecular Weight516.35 g/mol
Exact Mass516.08
IUPAC NameN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C22H12F8N4O2/c23-13-3-4-15(17(24)6-13)19-7-18(33-36-19)20(35)32-14-8-31-34(10-14)9-11-1-2-12(21(25,26)27)5-16(11)22(28,29)30/h1-8,10H,9H2,(H,32,35)
InChIKeyOIMVADOJYZPJQO-UHFFFAOYSA-N
XLogP6.15
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.35
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (CID 148771536) is N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccc(F)cc2F)on1.
What is the InChIKey of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is OIMVADOJYZPJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F8N4O2/c23-13-3-4-15(17(24)6-13)19-7-18(33-36-19)20(35)32-14-8-31-34(10-14)9-11-1-2-12(21(25,26)27)5-16(11)22(28,29)30/h1-8,10H,9H2,(H,32,35).
What are the key properties of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 516.35 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 148771536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).