4-[[2-[4-(aminomethyl)phenyl]ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;hydroxide

C97H108ClF5N16O9 — CID 157054330

IUPAC4-[[2-[4-(aminomethyl)phenyl]ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;hydroxide
SMILESCc1c(CN(CCc2ccc(CN)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C.Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3cccc[nH+]3)CC2)c(=O)n(-c2ccc(F)cc2)n1C.Cc1ccnc(C)c1C(=O)N1CCC(N(CCc2ccc([N+](=O)[O-])cc2)Cc2c(C)n(C)n(-c3ccc(F)cc3)c2=O)CC1.[OH-]
InChIInChI=1S/C33H36F3N5O2.C33H37FN6O4.C31H33ClFN5O2.H2O/c1-22-28(32(42)41(38(22)2)27-12-10-25(34)11-13-27)21-40(17-14-23-6-8-24(20-37)9-7-23)26-15-18-39(19-16-26)33(43)31-29(35)4-3-5-30(31)36;1-22-13-17-35-23(2)31(22)33(42)37-19-15-27(16-20-37)38(18-14-25-5-9-29(10-6-25)40(43)44)21-30-24(3)36(4)39(32(30)41)28-11-7-26(34)8-12-28;1-22-28(30(39)38(35(22)2)27-12-10-25(33)11-13-27)21-37(18-14-23-6-8-24(32)9-7-23)26-15-19-36(20-16-26)31(40)29-5-3-4-17-34-29;/h3-13,26H,14-21,37H2,1-2H3;5-13,17,27H,14-16,18-21H2,1-4H3;3-13,17,26H,14-16,18-21H2,1-2H3;1H2
InChIKeyIIZQMHZPRGSLEK-UHFFFAOYSA-N
MW1772.48 g/mol
LogP13.87
Rot. Bonds26

About 4-[[2-[4-(aminomethyl)phenyl]ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;hydroxide

4-[[2-[4-(aminomethyl)phenyl]ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;hydroxide (PubChem CID 157054330) has the molecular formula C97H108ClF5N16O9 and a molecular weight of 1772.48 g/mol. Its IUPAC name is 4-[[2-[4-(aminomethyl)phenyl]ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;hydroxide.

Molecular Properties

Compound Name4-[[2-[4-(aminomethyl)phenyl]ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;hydroxide
PubChem CID157054330
Molecular FormulaC97H108ClF5N16O9
Molecular Weight1772.48 g/mol
Exact Mass1770.81
IUPAC Name4-[[2-[4-(aminomethyl)phenyl]ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;hydroxide
SMILESCc1c(CN(CCc2ccc(CN)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C.Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3cccc[nH+]3)CC2)c(=O)n(-c2ccc(F)cc2)n1C.Cc1ccnc(C)c1C(=O)N1CCC(N(CCc2ccc([N+](=O)[O-])cc2)Cc2c(C)n(C)n(-c3ccc(F)cc3)c2=O)CC1.[OH-]
InChIInChI=1S/C33H36F3N5O2.C33H37FN6O4.C31H33ClFN5O2.H2O/c1-22-28(32(42)41(38(22)2)27-12-10-25(34)11-13-27)21-40(17-14-23-6-8-24(20-37)9-7-23)26-15-18-39(19-16-26)33(43)31-29(35)4-3-5-30(31)36;1-22-13-17-35-23(2)31(22)33(42)37-19-15-27(16-20-37)38(18-14-25-5-9-29(10-6-25)40(43)44)21-30-24(3)36(4)39(32(30)41)28-11-7-26(34)8-12-28;1-22-28(30(39)38(35(22)2)27-12-10-25(33)11-13-27)21-37(18-14-23-6-8-24(32)9-7-23)26-15-19-36(20-16-26)31(40)29-5-3-4-17-34-29;/h3-13,26H,14-21,37H2,1-2H3;5-13,17,27H,14-16,18-21H2,1-4H3;3-13,17,26H,14-16,18-21H2,1-2H3;1H2
InChIKeyIIZQMHZPRGSLEK-UHFFFAOYSA-N
XLogP13.87
TPSA277.63 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001772.48
LogP ≤ 513.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-[[2-[4-(aminomethyl)phenyl]ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;hydroxide with MolForge

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Related Compounds

N-[2-[[(2S)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;4-[[2-(4-chlorophenyl)ethyl-[1-(1-oxidopyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;molecular hydrogen
CID 158397515
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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(aminomethyl)phenyl]ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;hydroxide?
The IUPAC name of 4-[[2-[4-(aminomethyl)phenyl]ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;hydroxide (CID 157054330) is 4-[[2-[4-(aminomethyl)phenyl]ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;hydroxide.
What is the SMILES notation for 4-[[2-[4-(aminomethyl)phenyl]ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;hydroxide?
The canonical SMILES for 4-[[2-[4-(aminomethyl)phenyl]ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;hydroxide is Cc1c(CN(CCc2ccc(CN)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C.Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3cccc[nH+]3)CC2)c(=O)n(-c2ccc(F)cc2)n1C.Cc1ccnc(C)c1C(=O)N1CCC(N(CCc2ccc([N+](=O)[O-])cc2)Cc2c(C)n(C)n(-c3ccc(F)cc3)c2=O)CC1.[OH-].
What is the InChIKey of 4-[[2-[4-(aminomethyl)phenyl]ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;hydroxide?
The InChIKey is IIZQMHZPRGSLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5O2.C33H37FN6O4.C31H33ClFN5O2.H2O/c1-22-28(32(42)41(38(22)2)27-12-10-25(34)11-13-27)21-40(17-14-23-6-8-24(20-37)9-7-23)26-15-18-39(19-16-26)33(43)31-29(35)4-3-5-30(31)36;1-22-13-17-35-23(2)31(22)33(42)37-19-15-27(16-20-37)38(18-14-25-5-9-29(10-6-25)40(43)44)21-30-24(3)36(4)39(32(30)41)28-11-7-26(34)8-12-28;1-22-28(30(39)38(35(22)2)27-12-10-25(33)11-13-27)21-37(18-14-23-6-8-24(32)9-7-23)26-15-19-36(20-16-26)31(40)29-5-3-4-17-34-29;/h3-13,26H,14-21,37H2,1-2H3;5-13,17,27H,14-16,18-21H2,1-4H3;3-13,17,26H,14-16,18-21H2,1-2H3;1H2.
What are the key properties of 4-[[2-[4-(aminomethyl)phenyl]ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;hydroxide?
4-[[2-[4-(aminomethyl)phenyl]ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;hydroxide has a molecular weight of 1772.48 g/mol, XLogP of 13.87, 26 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(aminomethyl)phenyl]ethyl-[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;hydroxide is sourced from PubChem (CID 157054330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).