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

C31H28ClF3N8O2 — CID 134135856

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

4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 134135856) has the molecular formula C31H28ClF3N8O2 and a molecular weight of 637.07 g/mol. Its IUPAC name is 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-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-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]benzamide
• PubChem CID: 134135856
• Molecular Formula: C31H28ClF3N8O2
• Molecular Weight: 637.07 g/mol
• Exact Mass: 636.20
• IUPAC Name: 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]benzamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(-c4noc(-c5cncc(-c6cnn(C)c6)c5)n4)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H28ClF3N8O2/c1-41-7-9-43(10-8-41)18-20-3-5-24(13-26(20)31(33,34)35)38-29(44)19-4-6-27(32)25(12-19)28-39-30(45-40-28)22-11-21(14-36-15-22)23-16-37-42(2)17-23/h3-6,11-17H,7-10,18H2,1-2H3,(H,38,44)
• InChIKey: MANWCWXDWLXTDJ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 105.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.07
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-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-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]benzamide (CID 134135856) is 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-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-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-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-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(-c4noc(-c5cncc(-c6cnn(C)c6)c5)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-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]benzamide?

The InChIKey is MANWCWXDWLXTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N8O2/c1-41-7-9-43(10-8-41)18-20-3-5-24(13-26(20)31(33,34)35)38-29(44)19-4-6-27(32)25(12-19)28-39-30(45-40-28)22-11-21(14-36-15-22)23-16-37-42(2)17-23/h3-6,11-17H,7-10,18H2,1-2H3,(H,38,44).

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

4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 637.07 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 134135856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).