ethane;5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenyl]ethyl]benzamide

C29H38F3N5O3 — CID 171086537

About ethane;5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenyl]ethyl]benzamide

ethane;5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenyl]ethyl]benzamide (PubChem CID 171086537) has the molecular formula C29H38F3N5O3 and a molecular weight of 561.65 g/mol. Its IUPAC name is ethane;5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: ethane;5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenyl]ethyl]benzamide
• PubChem CID: 171086537
• Molecular Formula: C29H38F3N5O3
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.29
• IUPAC Name: ethane;5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenyl]ethyl]benzamide
• SMILES: CC.Cc1ccc(N2CCN(CCO)CC2)cc1C(=O)NC(C)c1cc(OC(F)(F)F)cc(-c2cnn(C)c2)c1
• InChI: InChI=1S/C27H32F3N5O3.C2H6/c1-18-4-5-23(35-8-6-34(7-9-35)10-11-36)15-25(18)26(37)32-19(2)20-12-21(22-16-31-33(3)17-22)14-24(13-20)38-27(28,29)30;1-2/h4-5,12-17,19,36H,6-11H2,1-3H3,(H,32,37);1-2H3
• InChIKey: OXNAMDQTNCORTK-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 82.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenyl]ethyl]benzamide?

The IUPAC name of ethane;5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenyl]ethyl]benzamide (CID 171086537) is ethane;5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenyl]ethyl]benzamide.

What is the SMILES notation for ethane;5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenyl]ethyl]benzamide?

The canonical SMILES for ethane;5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenyl]ethyl]benzamide is CC.Cc1ccc(N2CCN(CCO)CC2)cc1C(=O)NC(C)c1cc(OC(F)(F)F)cc(-c2cnn(C)c2)c1.

What is the InChIKey of ethane;5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenyl]ethyl]benzamide?

The InChIKey is OXNAMDQTNCORTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O3.C2H6/c1-18-4-5-23(35-8-6-34(7-9-35)10-11-36)15-25(18)26(37)32-19(2)20-12-21(22-16-31-33(3)17-22)14-24(13-20)38-27(28,29)30;1-2/h4-5,12-17,19,36H,6-11H2,1-3H3,(H,32,37);1-2H3.

What are the key properties of ethane;5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenyl]ethyl]benzamide?

ethane;5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenyl]ethyl]benzamide has a molecular weight of 561.65 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenyl]ethyl]benzamide is sourced from PubChem (CID 171086537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).