1-benzyl-3-(trifluoromethyl)-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide

C22H16F6N6O2 — CID 155272251

About 1-benzyl-3-(trifluoromethyl)-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide

1-benzyl-3-(trifluoromethyl)-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide (PubChem CID 155272251) has the molecular formula C22H16F6N6O2 and a molecular weight of 510.40 g/mol. Its IUPAC name is 1-benzyl-3-(trifluoromethyl)-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-3-(trifluoromethyl)-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide
• PubChem CID: 155272251
• Molecular Formula: C22H16F6N6O2
• Molecular Weight: 510.40 g/mol
• Exact Mass: 510.12
• IUPAC Name: 1-benzyl-3-(trifluoromethyl)-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide
• SMILES: CC(NC(=O)c1cc(C(F)(F)F)nn1Cc1ccccc1)c1nc(-c2ccnc(C(F)(F)F)c2)no1
• InChI: InChI=1S/C22H16F6N6O2/c1-12(20-31-18(33-36-20)14-7-8-29-16(9-14)21(23,24)25)30-19(35)15-10-17(22(26,27)28)32-34(15)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,30,35)
• InChIKey: VPLJRWSDNBKGJC-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 98.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.40
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(trifluoromethyl)-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide?

The IUPAC name of 1-benzyl-3-(trifluoromethyl)-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide (CID 155272251) is 1-benzyl-3-(trifluoromethyl)-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide.

What is the SMILES notation for 1-benzyl-3-(trifluoromethyl)-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide?

The canonical SMILES for 1-benzyl-3-(trifluoromethyl)-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide is CC(NC(=O)c1cc(C(F)(F)F)nn1Cc1ccccc1)c1nc(-c2ccnc(C(F)(F)F)c2)no1.

What is the InChIKey of 1-benzyl-3-(trifluoromethyl)-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide?

The InChIKey is VPLJRWSDNBKGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N6O2/c1-12(20-31-18(33-36-20)14-7-8-29-16(9-14)21(23,24)25)30-19(35)15-10-17(22(26,27)28)32-34(15)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,30,35).

What are the key properties of 1-benzyl-3-(trifluoromethyl)-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide?

1-benzyl-3-(trifluoromethyl)-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide has a molecular weight of 510.40 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(trifluoromethyl)-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 155272251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).