N-(2-methoxyethyl)-4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide

C32H33F3N4O4 — CID 71566782

IUPACN-(2-methoxyethyl)-4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)CC3)cc2c1C
InChIInChI=1S/C32H33F3N4O4/c1-21-27(30(40)36-15-18-42-2)11-12-29-28(21)20-39(37-29)19-22-13-16-38(17-14-22)31(41)23-3-7-25(8-4-23)43-26-9-5-24(6-10-26)32(33,34)35/h3-12,20,22H,13-19H2,1-2H3,(H,36,40)
InChIKeyYNXBXETVFQQCFR-UHFFFAOYSA-N
MW594.63 g/mol
LogP6.08
Rot. Bonds9

About N-(2-methoxyethyl)-4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide

N-(2-methoxyethyl)-4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide (PubChem CID 71566782) has the molecular formula C32H33F3N4O4 and a molecular weight of 594.63 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide
PubChem CID71566782
Molecular FormulaC32H33F3N4O4
Molecular Weight594.63 g/mol
Exact Mass594.25
IUPAC NameN-(2-methoxyethyl)-4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)CC3)cc2c1C
InChIInChI=1S/C32H33F3N4O4/c1-21-27(30(40)36-15-18-42-2)11-12-29-28(21)20-39(37-29)19-22-13-16-38(17-14-22)31(41)23-3-7-25(8-4-23)43-26-9-5-24(6-10-26)32(33,34)35/h3-12,20,22H,13-19H2,1-2H3,(H,36,40)
InChIKeyYNXBXETVFQQCFR-UHFFFAOYSA-N
XLogP6.08
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.63
LogP ≤ 56.08
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 N-(2-methoxyethyl)-4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide (CID 71566782) is N-(2-methoxyethyl)-4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide is COCCNC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)CC3)cc2c1C.
What is the InChIKey of N-(2-methoxyethyl)-4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide?
The InChIKey is YNXBXETVFQQCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O4/c1-21-27(30(40)36-15-18-42-2)11-12-29-28(21)20-39(37-29)19-22-13-16-38(17-14-22)31(41)23-3-7-25(8-4-23)43-26-9-5-24(6-10-26)32(33,34)35/h3-12,20,22H,13-19H2,1-2H3,(H,36,40).
What are the key properties of N-(2-methoxyethyl)-4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide?
N-(2-methoxyethyl)-4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide has a molecular weight of 594.63 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide is sourced from PubChem (CID 71566782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).