4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide

C22H16ClF3N4O2 — CID 68655933

IUPAC4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
SMILESCc1cc(CNC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)no1
InChIInChI=1S/C22H16ClF3N4O2/c1-13-10-16(29-32-13)12-27-21(31)15-8-6-14(7-9-15)19-11-20(22(24,25)26)28-30(19)18-5-3-2-4-17(18)23/h2-11H,12H2,1H3,(H,27,31)
InChIKeyYKEGIKXLHUZFNU-UHFFFAOYSA-N
MW460.84 g/mol
LogP5.44
Rot. Bonds5

About 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide (PubChem CID 68655933) has the molecular formula C22H16ClF3N4O2 and a molecular weight of 460.84 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
PubChem CID68655933
Molecular FormulaC22H16ClF3N4O2
Molecular Weight460.84 g/mol
Exact Mass460.09
IUPAC Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
SMILESCc1cc(CNC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)no1
InChIInChI=1S/C22H16ClF3N4O2/c1-13-10-16(29-32-13)12-27-21(31)15-8-6-14(7-9-15)19-11-20(22(24,25)26)28-30(19)18-5-3-2-4-17(18)23/h2-11H,12H2,1H3,(H,27,31)
InChIKeyYKEGIKXLHUZFNU-UHFFFAOYSA-N
XLogP5.44
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide (CID 68655933) is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide is Cc1cc(CNC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)no1.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide?
The InChIKey is YKEGIKXLHUZFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O2/c1-13-10-16(29-32-13)12-27-21(31)15-8-6-14(7-9-15)19-11-20(22(24,25)26)28-30(19)18-5-3-2-4-17(18)23/h2-11H,12H2,1H3,(H,27,31).
What are the key properties of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide?
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide has a molecular weight of 460.84 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide is sourced from PubChem (CID 68655933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).