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

C31H33FN4O3 — CID 71582601

IUPAC2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(-c5ccc(F)cc5)cc4)CC3)cc2c1C
InChIInChI=1S/C31H33FN4O3/c1-21-27(30(37)33-15-18-39-2)11-12-29-28(21)20-36(34-29)19-22-13-16-35(17-14-22)31(38)25-5-3-23(4-6-25)24-7-9-26(32)10-8-24/h3-12,20,22H,13-19H2,1-2H3,(H,33,37)
InChIKeyHKXRXCBUDVRISK-UHFFFAOYSA-N
MW528.63 g/mol
LogP5.08
Rot. Bonds8

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

2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide (PubChem CID 71582601) has the molecular formula C31H33FN4O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide.

Molecular Properties

Compound Name2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
PubChem CID71582601
Molecular FormulaC31H33FN4O3
Molecular Weight528.63 g/mol
Exact Mass528.25
IUPAC Name2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(-c5ccc(F)cc5)cc4)CC3)cc2c1C
InChIInChI=1S/C31H33FN4O3/c1-21-27(30(37)33-15-18-39-2)11-12-29-28(21)20-36(34-29)19-22-13-16-35(17-14-22)31(38)25-5-3-23(4-6-25)24-7-9-26(32)10-8-24/h3-12,20,22H,13-19H2,1-2H3,(H,33,37)
InChIKeyHKXRXCBUDVRISK-UHFFFAOYSA-N
XLogP5.08
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
The IUPAC name of 2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide (CID 71582601) is 2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide.
What is the SMILES notation for 2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
The canonical SMILES for 2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide is COCCNC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(-c5ccc(F)cc5)cc4)CC3)cc2c1C.
What is the InChIKey of 2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
The InChIKey is HKXRXCBUDVRISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O3/c1-21-27(30(37)33-15-18-39-2)11-12-29-28(21)20-36(34-29)19-22-13-16-35(17-14-22)31(38)25-5-3-23(4-6-25)24-7-9-26(32)10-8-24/h3-12,20,22H,13-19H2,1-2H3,(H,33,37).
What are the key properties of 2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide has a molecular weight of 528.63 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide is sourced from PubChem (CID 71582601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).