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

C27H24ClF3N6O2 — CID 134143603

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

4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)benzamide (PubChem CID 134143603) has the molecular formula C27H24ClF3N6O2 and a molecular weight of 556.98 g/mol. Its IUPAC name is 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)benzamide
• PubChem CID: 134143603
• Molecular Formula: C27H24ClF3N6O2
• Molecular Weight: 556.98 g/mol
• Exact Mass: 556.16
• IUPAC Name: 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)benzamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(-c4noc(-c5ccncc5)n4)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C27H24ClF3N6O2/c1-36-10-12-37(13-11-36)16-19-2-4-20(15-22(19)27(29,30)31)33-25(38)18-3-5-23(28)21(14-18)24-34-26(39-35-24)17-6-8-32-9-7-17/h2-9,14-15H,10-13,16H2,1H3,(H,33,38)
• InChIKey: KYFQTTFAFVYBMD-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 87.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.98
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)benzamide (CID 134143603) is 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)benzamide.

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

The canonical SMILES for 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)benzamide is CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(-c4noc(-c5ccncc5)n4)c3)cc2C(F)(F)F)CC1.

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

The InChIKey is KYFQTTFAFVYBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N6O2/c1-36-10-12-37(13-11-36)16-19-2-4-20(15-22(19)27(29,30)31)33-25(38)18-3-5-23(28)21(14-18)24-34-26(39-35-24)17-6-8-32-9-7-17/h2-9,14-15H,10-13,16H2,1H3,(H,33,38).

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

4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)benzamide has a molecular weight of 556.98 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)benzamide is sourced from PubChem (CID 134143603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).