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

C27H28F6N4O3 — CID 71581997

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

4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide (PubChem CID 71581997) has the molecular formula C27H28F6N4O3 and a molecular weight of 570.53 g/mol. Its IUPAC name is 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide
• PubChem CID: 71581997
• Molecular Formula: C27H28F6N4O3
• Molecular Weight: 570.53 g/mol
• Exact Mass: 570.21
• IUPAC Name: 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide
• SMILES: Cc1c(C(=O)NCCOCC(F)(F)F)ccc2nn(CC3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)cc12
• InChI: InChI=1S/C27H28F6N4O3/c1-17-21(24(38)34-10-13-40-16-26(28,29)30)6-7-23-22(17)15-37(35-23)14-18-8-11-36(12-9-18)25(39)19-2-4-20(5-3-19)27(31,32)33/h2-7,15,18H,8-14,16H2,1H3,(H,34,38)
• InChIKey: WYAYBMCTSIPNCM-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.53
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide (CID 71581997) is 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide.

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

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

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

The InChIKey is WYAYBMCTSIPNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6N4O3/c1-17-21(24(38)34-10-13-40-16-26(28,29)30)6-7-23-22(17)15-37(35-23)14-18-8-11-36(12-9-18)25(39)19-2-4-20(5-3-19)27(31,32)33/h2-7,15,18H,8-14,16H2,1H3,(H,34,38).

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

4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide has a molecular weight of 570.53 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide is sourced from PubChem (CID 71581997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).