benzene;N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide

C29H33F3N6O2 — CID 169238220

About benzene;N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide

benzene;N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide (PubChem CID 169238220) has the molecular formula C29H33F3N6O2 and a molecular weight of 554.62 g/mol. Its IUPAC name is benzene;N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: benzene;N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide
• PubChem CID: 169238220
• Molecular Formula: C29H33F3N6O2
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.26
• IUPAC Name: benzene;N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide
• SMILES: CN1CCC(Nc2cccc3c2cc(-c2noc(CNC(=O)C4CC4)n2)n3CC(F)(F)F)CC1.c1ccccc1
• InChI: InChI=1S/C23H27F3N6O2.C6H6/c1-31-9-7-15(8-10-31)28-17-3-2-4-18-16(17)11-19(32(18)13-23(24,25)26)21-29-20(34-30-21)12-27-22(33)14-5-6-14;1-2-4-6-5-3-1/h2-4,11,14-15,28H,5-10,12-13H2,1H3,(H,27,33);1-6H
• InChIKey: INZSKRNDIFONKL-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 88.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzene;N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide?

The IUPAC name of benzene;N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide (CID 169238220) is benzene;N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide.

What is the SMILES notation for benzene;N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide?

The canonical SMILES for benzene;N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide is CN1CCC(Nc2cccc3c2cc(-c2noc(CNC(=O)C4CC4)n2)n3CC(F)(F)F)CC1.c1ccccc1.

What is the InChIKey of benzene;N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide?

The InChIKey is INZSKRNDIFONKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O2.C6H6/c1-31-9-7-15(8-10-31)28-17-3-2-4-18-16(17)11-19(32(18)13-23(24,25)26)21-29-20(34-30-21)12-27-22(33)14-5-6-14;1-2-4-6-5-3-1/h2-4,11,14-15,28H,5-10,12-13H2,1H3,(H,27,33);1-6H.

What are the key properties of benzene;N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide?

benzene;N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide has a molecular weight of 554.62 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 169238220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).