3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide

C22H16F3N5O2 — CID 118392492

IUPAC3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide
SMILESCc1noc(-c2cc(C(=O)Nc3cnc(C)nc3-c3ccccc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C22H16F3N5O2/c1-12-26-11-18(19(27-12)14-6-4-3-5-7-14)29-20(31)15-8-9-17(22(23,24)25)16(10-15)21-28-13(2)30-32-21/h3-11H,1-2H3,(H,29,31)
InChIKeyRTEWYLBDHPPXSI-UHFFFAOYSA-N
MW439.40 g/mol
LogP5.08
Rot. Bonds4

About 3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide

3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118392492) has the molecular formula C22H16F3N5O2 and a molecular weight of 439.40 g/mol. Its IUPAC name is 3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide
PubChem CID118392492
Molecular FormulaC22H16F3N5O2
Molecular Weight439.40 g/mol
Exact Mass439.13
IUPAC Name3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide
SMILESCc1noc(-c2cc(C(=O)Nc3cnc(C)nc3-c3ccccc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C22H16F3N5O2/c1-12-26-11-18(19(27-12)14-6-4-3-5-7-14)29-20(31)15-8-9-17(22(23,24)25)16(10-15)21-28-13(2)30-32-21/h3-11H,1-2H3,(H,29,31)
InChIKeyRTEWYLBDHPPXSI-UHFFFAOYSA-N
XLogP5.08
TPSA93.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.40
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide (CID 118392492) is 3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide is Cc1noc(-c2cc(C(=O)Nc3cnc(C)nc3-c3ccccc3)ccc2C(F)(F)F)n1.
What is the InChIKey of 3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is RTEWYLBDHPPXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O2/c1-12-26-11-18(19(27-12)14-6-4-3-5-7-14)29-20(31)15-8-9-17(22(23,24)25)16(10-15)21-28-13(2)30-32-21/h3-11H,1-2H3,(H,29,31).
What are the key properties of 3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide?
3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 439.40 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118392492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).