4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(3-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-hydroxyphenyl)-1,5-dimethylpyrazol-3-one

C96H97Cl3F8N12O7 — CID 159220177

IUPAC4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(3-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-hydroxyphenyl)-1,5-dimethylpyrazol-3-one
SMILESCc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C.Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(O)cc2)n1C.Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2cccc(F)c2)n1C
InChIInChI=1S/2C32H32ClF3N4O2.C32H33ClF2N4O3/c1-21-27(31(41)40(37(21)2)26-6-3-5-24(34)19-26)20-39(16-13-22-9-11-23(33)12-10-22)25-14-17-38(18-15-25)32(42)30-28(35)7-4-8-29(30)36;1-21-27(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)25-10-12-26(40)13-11-25)20-38(17-14-22-6-8-23(33)9-7-22)24-15-18-37(19-16-24)32(42)30-28(34)4-3-5-29(30)35/h3-12,19,25H,13-18,20H2,1-2H3;3-13,25H,14-20H2,1-2H3;3-13,24,40H,14-20H2,1-2H3
InChIKeyKROSNUQBIMVREH-UHFFFAOYSA-N
MW1789.25 g/mol
LogP17.28
Rot. Bonds24

About 4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(3-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-hydroxyphenyl)-1,5-dimethylpyrazol-3-one

4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(3-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-hydroxyphenyl)-1,5-dimethylpyrazol-3-one (PubChem CID 159220177) has the molecular formula C96H97Cl3F8N12O7 and a molecular weight of 1789.25 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(3-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-hydroxyphenyl)-1,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(3-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-hydroxyphenyl)-1,5-dimethylpyrazol-3-one
PubChem CID159220177
Molecular FormulaC96H97Cl3F8N12O7
Molecular Weight1789.25 g/mol
Exact Mass1786.65
IUPAC Name4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(3-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-hydroxyphenyl)-1,5-dimethylpyrazol-3-one
SMILESCc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C.Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(O)cc2)n1C.Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2cccc(F)c2)n1C
InChIInChI=1S/2C32H32ClF3N4O2.C32H33ClF2N4O3/c1-21-27(31(41)40(37(21)2)26-6-3-5-24(34)19-26)20-39(16-13-22-9-11-23(33)12-10-22)25-14-17-38(18-15-25)32(42)30-28(35)7-4-8-29(30)36;1-21-27(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)25-10-12-26(40)13-11-25)20-38(17-14-22-6-8-23(33)9-7-22)24-15-18-37(19-16-24)32(42)30-28(34)4-3-5-29(30)35/h3-12,19,25H,13-18,20H2,1-2H3;3-13,25H,14-20H2,1-2H3;3-13,24,40H,14-20H2,1-2H3
InChIKeyKROSNUQBIMVREH-UHFFFAOYSA-N
XLogP17.28
TPSA171.67 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001789.25
LogP ≤ 517.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(3-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-hydroxyphenyl)-1,5-dimethylpyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(3-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-hydroxyphenyl)-1,5-dimethylpyrazol-3-one?
The IUPAC name of 4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(3-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-hydroxyphenyl)-1,5-dimethylpyrazol-3-one (CID 159220177) is 4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(3-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-hydroxyphenyl)-1,5-dimethylpyrazol-3-one.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(3-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-hydroxyphenyl)-1,5-dimethylpyrazol-3-one?
The canonical SMILES for 4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(3-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-hydroxyphenyl)-1,5-dimethylpyrazol-3-one is Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C.Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(O)cc2)n1C.Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2cccc(F)c2)n1C.
What is the InChIKey of 4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(3-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-hydroxyphenyl)-1,5-dimethylpyrazol-3-one?
The InChIKey is KROSNUQBIMVREH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H32ClF3N4O2.C32H33ClF2N4O3/c1-21-27(31(41)40(37(21)2)26-6-3-5-24(34)19-26)20-39(16-13-22-9-11-23(33)12-10-22)25-14-17-38(18-15-25)32(42)30-28(35)7-4-8-29(30)36;1-21-27(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)25-10-12-26(40)13-11-25)20-38(17-14-22-6-8-23(33)9-7-22)24-15-18-37(19-16-24)32(42)30-28(34)4-3-5-29(30)35/h3-12,19,25H,13-18,20H2,1-2H3;3-13,25H,14-20H2,1-2H3;3-13,24,40H,14-20H2,1-2H3.
What are the key properties of 4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(3-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-hydroxyphenyl)-1,5-dimethylpyrazol-3-one?
4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(3-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-hydroxyphenyl)-1,5-dimethylpyrazol-3-one has a molecular weight of 1789.25 g/mol, XLogP of 17.28, 24 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(3-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-hydroxyphenyl)-1,5-dimethylpyrazol-3-one is sourced from PubChem (CID 159220177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).