2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide

C32H32F4N4O4 — CID 71581996

About 2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide

2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide (PubChem CID 71581996) has the molecular formula C32H32F4N4O4 and a molecular weight of 612.62 g/mol. Its IUPAC name is 2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide
• PubChem CID: 71581996
• Molecular Formula: C32H32F4N4O4
• Molecular Weight: 612.62 g/mol
• Exact Mass: 612.24
• IUPAC Name: 2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide
• SMILES: Cc1c(C(=O)NCCOCC(F)(F)F)ccc2nn(CC3CCN(C(=O)c4ccc(Oc5ccc(F)cc5)cc4)CC3)cc12
• InChI: InChI=1S/C32H32F4N4O4/c1-21-27(30(41)37-14-17-43-20-32(34,35)36)10-11-29-28(21)19-40(38-29)18-22-12-15-39(16-13-22)31(42)23-2-6-25(7-3-23)44-26-8-4-24(33)5-9-26/h2-11,19,22H,12-18,20H2,1H3,(H,37,41)
• InChIKey: LQCOGGLGKPBQDS-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.62
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide?

The IUPAC name of 2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide (CID 71581996) is 2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide.

What is the SMILES notation for 2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide?

The canonical SMILES for 2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide is Cc1c(C(=O)NCCOCC(F)(F)F)ccc2nn(CC3CCN(C(=O)c4ccc(Oc5ccc(F)cc5)cc4)CC3)cc12.

What is the InChIKey of 2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide?

The InChIKey is LQCOGGLGKPBQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N4O4/c1-21-27(30(41)37-14-17-43-20-32(34,35)36)10-11-29-28(21)19-40(38-29)18-22-12-15-39(16-13-22)31(42)23-2-6-25(7-3-23)44-26-8-4-24(33)5-9-26/h2-11,19,22H,12-18,20H2,1H3,(H,37,41).

What are the key properties of 2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide?

2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide has a molecular weight of 612.62 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide is sourced from PubChem (CID 71581996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).