2-[[1-[2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide

C32H32F4N4O4 — CID 71581794

IUPAC2-[[1-[2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(-c5ccccc5OC(F)(F)F)cc4F)CC3)cc2c1C
InChIInChI=1S/C32H32F4N4O4/c1-20-23(30(41)37-13-16-43-2)9-10-28-26(20)19-40(38-28)18-21-11-14-39(15-12-21)31(42)25-8-7-22(17-27(25)33)24-5-3-4-6-29(24)44-32(34,35)36/h3-10,17,19,21H,11-16,18H2,1-2H3,(H,37,41)
InChIKeyRZICSYGTCPTWCH-UHFFFAOYSA-N
MW612.62 g/mol
LogP5.98
Rot. Bonds9

About 2-[[1-[2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide

2-[[1-[2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide (PubChem CID 71581794) has the molecular formula C32H32F4N4O4 and a molecular weight of 612.62 g/mol. Its IUPAC name is 2-[[1-[2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide.

Molecular Properties

Compound Name2-[[1-[2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
PubChem CID71581794
Molecular FormulaC32H32F4N4O4
Molecular Weight612.62 g/mol
Exact Mass612.24
IUPAC Name2-[[1-[2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(-c5ccccc5OC(F)(F)F)cc4F)CC3)cc2c1C
InChIInChI=1S/C32H32F4N4O4/c1-20-23(30(41)37-13-16-43-2)9-10-28-26(20)19-40(38-28)18-21-11-14-39(15-12-21)31(42)25-8-7-22(17-27(25)33)24-5-3-4-6-29(24)44-32(34,35)36/h3-10,17,19,21H,11-16,18H2,1-2H3,(H,37,41)
InChIKeyRZICSYGTCPTWCH-UHFFFAOYSA-N
XLogP5.98
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.62
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
The IUPAC name of 2-[[1-[2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide (CID 71581794) is 2-[[1-[2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide.
What is the SMILES notation for 2-[[1-[2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
The canonical SMILES for 2-[[1-[2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide is COCCNC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(-c5ccccc5OC(F)(F)F)cc4F)CC3)cc2c1C.
What is the InChIKey of 2-[[1-[2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
The InChIKey is RZICSYGTCPTWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N4O4/c1-20-23(30(41)37-13-16-43-2)9-10-28-26(20)19-40(38-28)18-21-11-14-39(15-12-21)31(42)25-8-7-22(17-27(25)33)24-5-3-4-6-29(24)44-32(34,35)36/h3-10,17,19,21H,11-16,18H2,1-2H3,(H,37,41).
What are the key properties of 2-[[1-[2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
2-[[1-[2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide has a molecular weight of 612.62 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide is sourced from PubChem (CID 71581794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).