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

C31H31ClF3N7O3 — CID 134147460

About 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-(5-morpholin-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-morpholin-4-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 134147460) has the molecular formula C31H31ClF3N7O3 and a molecular weight of 642.08 g/mol. Its IUPAC name is 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-(5-morpholin-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-morpholin-4-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzamide
• PubChem CID: 134147460
• Molecular Formula: C31H31ClF3N7O3
• Molecular Weight: 642.08 g/mol
• Exact Mass: 641.21
• IUPAC Name: 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-(5-morpholin-4-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(-c4noc(-c5cncc(N6CCOCC6)c5)n4)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H31ClF3N7O3/c1-40-6-8-41(9-7-40)19-21-2-4-23(16-26(21)31(33,34)35)37-29(43)20-3-5-27(32)25(15-20)28-38-30(45-39-28)22-14-24(18-36-17-22)42-10-12-44-13-11-42/h2-5,14-18H,6-13,19H2,1H3,(H,37,43)
• InChIKey: FRILXCCBHTXMJX-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 99.86 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	642.08
LogP ≤ 5	5.31
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-morpholin-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-morpholin-4-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 134147460) is 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-(5-morpholin-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-morpholin-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-morpholin-4-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(-c4noc(-c5cncc(N6CCOCC6)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-morpholin-4-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzamide?

The InChIKey is FRILXCCBHTXMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF3N7O3/c1-40-6-8-41(9-7-40)19-21-2-4-23(16-26(21)31(33,34)35)37-29(43)20-3-5-27(32)25(15-20)28-38-30(45-39-28)22-14-24(18-36-17-22)42-10-12-44-13-11-42/h2-5,14-18H,6-13,19H2,1H3,(H,37,43).

What are the key properties of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-(5-morpholin-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-morpholin-4-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 642.08 g/mol, XLogP of 5.31, 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-morpholin-4-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 134147460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).