2-[[1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide

C31H30F4N4O3 — CID 71582603

About 2-[[1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide

2-[[1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide (PubChem CID 71582603) has the molecular formula C31H30F4N4O3 and a molecular weight of 582.60 g/mol. Its IUPAC name is 2-[[1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
• PubChem CID: 71582603
• Molecular Formula: C31H30F4N4O3
• Molecular Weight: 582.60 g/mol
• Exact Mass: 582.23
• IUPAC Name: 2-[[1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
• SMILES: COc1cc(F)ccc1-c1ccc(C(=O)N2CCC(Cn3cc4c(C)c(C(=O)NCC(F)(F)F)ccc4n3)CC2)cc1
• InChI: InChI=1S/C31H30F4N4O3/c1-19-24(29(40)36-18-31(33,34)35)9-10-27-26(19)17-39(37-27)16-20-11-13-38(14-12-20)30(41)22-5-3-21(4-6-22)25-8-7-23(32)15-28(25)42-2/h3-10,15,17,20H,11-14,16,18H2,1-2H3,(H,36,40)
• InChIKey: FWNYWZFEIUSADZ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.60
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide (CID 71582603) is 2-[[1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide.

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

The canonical SMILES for 2-[[1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide is COc1cc(F)ccc1-c1ccc(C(=O)N2CCC(Cn3cc4c(C)c(C(=O)NCC(F)(F)F)ccc4n3)CC2)cc1.

What is the InChIKey of 2-[[1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide?

The InChIKey is FWNYWZFEIUSADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N4O3/c1-19-24(29(40)36-18-31(33,34)35)9-10-27-26(19)17-39(37-27)16-20-11-13-38(14-12-20)30(41)22-5-3-21(4-6-22)25-8-7-23(32)15-28(25)42-2/h3-10,15,17,20H,11-14,16,18H2,1-2H3,(H,36,40).

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

2-[[1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide has a molecular weight of 582.60 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide is sourced from PubChem (CID 71582603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).