N-[[(3S)-4-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C21H18F6N6O4 — CID 129307981

About N-[[(3S)-4-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[[(3S)-4-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 129307981) has the molecular formula C21H18F6N6O4 and a molecular weight of 532.40 g/mol. Its IUPAC name is N-[[(3S)-4-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[[(3S)-4-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
• PubChem CID: 129307981
• Molecular Formula: C21H18F6N6O4
• Molecular Weight: 532.40 g/mol
• Exact Mass: 532.13
• IUPAC Name: N-[[(3S)-4-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
• SMILES: Cn1nc(C(F)(F)F)cc1C(=O)N1CCOC[C@@H]1CNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C21H18F6N6O4/c1-32-14(8-15(30-32)20(22,23)24)18(35)33-6-7-36-10-13(33)9-28-17(34)12-4-2-11(3-5-12)16-29-19(37-31-16)21(25,26)27/h2-5,8,13H,6-7,9-10H2,1H3,(H,28,34)/t13-/m0/s1
• InChIKey: JDVYBOPUDDREGA-ZDUSSCGKSA-N
• XLogP: 2.78
• TPSA: 115.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.40
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-4-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The IUPAC name of N-[[(3S)-4-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 129307981) is N-[[(3S)-4-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

What is the SMILES notation for N-[[(3S)-4-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The canonical SMILES for N-[[(3S)-4-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is Cn1nc(C(F)(F)F)cc1C(=O)N1CCOC[C@@H]1CNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1.

What is the InChIKey of N-[[(3S)-4-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The InChIKey is JDVYBOPUDDREGA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18F6N6O4/c1-32-14(8-15(30-32)20(22,23)24)18(35)33-6-7-36-10-13(33)9-28-17(34)12-4-2-11(3-5-12)16-29-19(37-31-16)21(25,26)27/h2-5,8,13H,6-7,9-10H2,1H3,(H,28,34)/t13-/m0/s1.

What are the key properties of N-[[(3S)-4-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

N-[[(3S)-4-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 532.40 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S)-4-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 129307981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).