4-cyano-3-fluoro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide

C21H12F4N6O2 — CID 162649938

IUPAC4-cyano-3-fluoro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
SMILESCc1noc(-c2cnn(-c3ccc(NC(=O)c4ccc(C#N)c(F)c4)cc3)c2C(F)(F)F)n1
InChIInChI=1S/C21H12F4N6O2/c1-11-28-20(33-30-11)16-10-27-31(18(16)21(23,24)25)15-6-4-14(5-7-15)29-19(32)12-2-3-13(9-26)17(22)8-12/h2-8,10H,1H3,(H,29,32)
InChIKeyZJJCFUWAVSPOGO-UHFFFAOYSA-N
MW456.36 g/mol
LogP4.51
Rot. Bonds4

About 4-cyano-3-fluoro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide

4-cyano-3-fluoro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide (PubChem CID 162649938) has the molecular formula C21H12F4N6O2 and a molecular weight of 456.36 g/mol. Its IUPAC name is 4-cyano-3-fluoro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-cyano-3-fluoro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
PubChem CID162649938
Molecular FormulaC21H12F4N6O2
Molecular Weight456.36 g/mol
Exact Mass456.10
IUPAC Name4-cyano-3-fluoro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
SMILESCc1noc(-c2cnn(-c3ccc(NC(=O)c4ccc(C#N)c(F)c4)cc3)c2C(F)(F)F)n1
InChIInChI=1S/C21H12F4N6O2/c1-11-28-20(33-30-11)16-10-27-31(18(16)21(23,24)25)15-6-4-14(5-7-15)29-19(32)12-2-3-13(9-26)17(22)8-12/h2-8,10H,1H3,(H,29,32)
InChIKeyZJJCFUWAVSPOGO-UHFFFAOYSA-N
XLogP4.51
TPSA109.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-fluoro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
The IUPAC name of 4-cyano-3-fluoro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide (CID 162649938) is 4-cyano-3-fluoro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-cyano-3-fluoro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
The canonical SMILES for 4-cyano-3-fluoro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide is Cc1noc(-c2cnn(-c3ccc(NC(=O)c4ccc(C#N)c(F)c4)cc3)c2C(F)(F)F)n1.
What is the InChIKey of 4-cyano-3-fluoro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
The InChIKey is ZJJCFUWAVSPOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F4N6O2/c1-11-28-20(33-30-11)16-10-27-31(18(16)21(23,24)25)15-6-4-14(5-7-15)29-19(32)12-2-3-13(9-26)17(22)8-12/h2-8,10H,1H3,(H,29,32).
What are the key properties of 4-cyano-3-fluoro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
4-cyano-3-fluoro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide has a molecular weight of 456.36 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-fluoro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 162649938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).