4-chloro-3-[5-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C28H26ClF3N6O3 — CID 134155588

About 4-chloro-3-[5-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

4-chloro-3-[5-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 134155588) has the molecular formula C28H26ClF3N6O3 and a molecular weight of 587.00 g/mol. Its IUPAC name is 4-chloro-3-[5-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[5-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 134155588
• Molecular Formula: C28H26ClF3N6O3
• Molecular Weight: 587.00 g/mol
• Exact Mass: 586.17
• IUPAC Name: 4-chloro-3-[5-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1ccc(-c2nc(-c3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3Cl)no2)cn1
• InChI: InChI=1S/C28H26ClF3N6O3/c1-37-9-11-38(12-10-37)16-19-3-6-20(14-22(19)28(30,31)32)34-26(39)17-4-7-23(29)21(13-17)25-35-27(41-36-25)18-5-8-24(40-2)33-15-18/h3-8,13-15H,9-12,16H2,1-2H3,(H,34,39)
• InChIKey: ZSBKBAHOYHWFHF-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 96.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.00
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-chloro-3-[5-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 134155588) is 4-chloro-3-[5-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-chloro-3-[5-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-chloro-3-[5-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is COc1ccc(-c2nc(-c3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3Cl)no2)cn1.

What is the InChIKey of 4-chloro-3-[5-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is ZSBKBAHOYHWFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N6O3/c1-37-9-11-38(12-10-37)16-19-3-6-20(14-22(19)28(30,31)32)34-26(39)17-4-7-23(29)21(13-17)25-35-27(41-36-25)18-5-8-24(40-2)33-15-18/h3-8,13-15H,9-12,16H2,1-2H3,(H,34,39).

What are the key properties of 4-chloro-3-[5-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

4-chloro-3-[5-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 587.00 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[5-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 134155588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).