2-fluoro-6-methyl-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide

C21H15F4N5O2 — CID 162653633

IUPAC2-fluoro-6-methyl-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
SMILESCc1noc(-c2cnn(-c3ccc(NC(=O)c4c(C)cccc4F)cc3)c2C(F)(F)F)n1
InChIInChI=1S/C21H15F4N5O2/c1-11-4-3-5-16(22)17(11)19(31)28-13-6-8-14(9-7-13)30-18(21(23,24)25)15(10-26-30)20-27-12(2)29-32-20/h3-10H,1-2H3,(H,28,31)
InChIKeyRCLKPMMQTXZNHY-UHFFFAOYSA-N
MW445.38 g/mol
LogP4.95
Rot. Bonds4

About 2-fluoro-6-methyl-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide

2-fluoro-6-methyl-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide (PubChem CID 162653633) has the molecular formula C21H15F4N5O2 and a molecular weight of 445.38 g/mol. Its IUPAC name is 2-fluoro-6-methyl-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-6-methyl-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
PubChem CID162653633
Molecular FormulaC21H15F4N5O2
Molecular Weight445.38 g/mol
Exact Mass445.12
IUPAC Name2-fluoro-6-methyl-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
SMILESCc1noc(-c2cnn(-c3ccc(NC(=O)c4c(C)cccc4F)cc3)c2C(F)(F)F)n1
InChIInChI=1S/C21H15F4N5O2/c1-11-4-3-5-16(22)17(11)19(31)28-13-6-8-14(9-7-13)30-18(21(23,24)25)15(10-26-30)20-27-12(2)29-32-20/h3-10H,1-2H3,(H,28,31)
InChIKeyRCLKPMMQTXZNHY-UHFFFAOYSA-N
XLogP4.95
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-methyl-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
The IUPAC name of 2-fluoro-6-methyl-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide (CID 162653633) is 2-fluoro-6-methyl-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-6-methyl-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-6-methyl-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide is Cc1noc(-c2cnn(-c3ccc(NC(=O)c4c(C)cccc4F)cc3)c2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-6-methyl-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
The InChIKey is RCLKPMMQTXZNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O2/c1-11-4-3-5-16(22)17(11)19(31)28-13-6-8-14(9-7-13)30-18(21(23,24)25)15(10-26-30)20-27-12(2)29-32-20/h3-10H,1-2H3,(H,28,31).
What are the key properties of 2-fluoro-6-methyl-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
2-fluoro-6-methyl-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide has a molecular weight of 445.38 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-methyl-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 162653633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).