4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one

C95H97F8N15O10 — CID 161018542

About 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one

4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one (PubChem CID 161018542) has the molecular formula C95H97F8N15O10 and a molecular weight of 1760.90 g/mol. Its IUPAC name is 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one
• PubChem CID: 161018542
• Molecular Formula: C95H97F8N15O10
• Molecular Weight: 1760.90 g/mol
• Exact Mass: 1759.74
• IUPAC Name: 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one
• SMILES: Cc1c(CN(CCc2ccc(F)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C.Cc1c(CN(CCc2ccc([N+](=O)[O-])cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C.Cc1c(CN(CCc2ccc([N+](=O)[O-])cc2)C2CCN(C(=O)c3ccccn3)CC2)c(=O)n(-c2ccc(F)cc2)n1C
• InChI: InChI=1S/C32H32F4N4O2.C32H32F3N5O4.C31H33FN6O4/c1-21-27(31(41)40(37(21)2)26-12-10-24(34)11-13-26)20-39(17-14-22-6-8-23(33)9-7-22)25-15-18-38(19-16-25)32(42)30-28(35)4-3-5-29(30)36;1-21-27(31(41)39(36(21)2)25-12-8-23(33)9-13-25)20-38(17-14-22-6-10-26(11-7-22)40(43)44)24-15-18-37(19-16-24)32(42)30-28(34)4-3-5-29(30)35;1-22-28(30(39)37(34(22)2)26-12-8-24(32)9-13-26)21-36(18-14-23-6-10-27(11-7-23)38(41)42)25-15-19-35(20-16-25)31(40)29-5-3-4-17-33-29/h3-13,25H,14-20H2,1-2H3;3-13,24H,14-20H2,1-2H3;3-13,17,25H,14-16,18-21H2,1-2H3
• InChIKey: OBYCZVVTEIYFEW-UHFFFAOYSA-N
• XLogP: 14.83
• TPSA: 250.61 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.90
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one?

The IUPAC name of 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one (CID 161018542) is 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one.

What is the SMILES notation for 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one?

The canonical SMILES for 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one is Cc1c(CN(CCc2ccc(F)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C.Cc1c(CN(CCc2ccc([N+](=O)[O-])cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C.Cc1c(CN(CCc2ccc([N+](=O)[O-])cc2)C2CCN(C(=O)c3ccccn3)CC2)c(=O)n(-c2ccc(F)cc2)n1C.

What is the InChIKey of 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one?

The InChIKey is OBYCZVVTEIYFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N4O2.C32H32F3N5O4.C31H33FN6O4/c1-21-27(31(41)40(37(21)2)26-12-10-24(34)11-13-26)20-39(17-14-22-6-8-23(33)9-7-22)25-15-18-38(19-16-25)32(42)30-28(35)4-3-5-29(30)36;1-21-27(31(41)39(36(21)2)25-12-8-23(33)9-13-25)20-38(17-14-22-6-10-26(11-7-22)40(43)44)24-15-18-37(19-16-24)32(42)30-28(34)4-3-5-29(30)35;1-22-28(30(39)37(34(22)2)26-12-8-24(32)9-13-26)21-36(18-14-23-6-10-27(11-7-23)38(41)42)25-15-19-35(20-16-25)31(40)29-5-3-4-17-33-29/h3-13,25H,14-20H2,1-2H3;3-13,24H,14-20H2,1-2H3;3-13,17,25H,14-16,18-21H2,1-2H3.

What are the key properties of 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one?

4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one has a molecular weight of 1760.90 g/mol, XLogP of 14.83, 26 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one is sourced from PubChem (CID 161018542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).