2-fluoro-5-(3-fluorophenyl)-3-methyl-N'-[(1-propanoylpiperidin-3-yl)methylsulfonyl]benzohydrazide;molecular hydrogen

C23H31F2N3O4S — CID 142366515

IUPAC2-fluoro-5-(3-fluorophenyl)-3-methyl-N'-[(1-propanoylpiperidin-3-yl)methylsulfonyl]benzohydrazide;molecular hydrogen
SMILESCCC(=O)N1CCCC(CS(=O)(=O)NNC(=O)c2cc(-c3cccc(F)c3)cc(C)c2F)C1.[H][H].[H][H]
InChIInChI=1S/C23H27F2N3O4S.2H2/c1-3-21(29)28-9-5-6-16(13-28)14-33(31,32)27-26-23(30)20-12-18(10-15(2)22(20)25)17-7-4-8-19(24)11-17;;/h4,7-8,10-12,16,27H,3,5-6,9,13-14H2,1-2H3,(H,26,30);2*1H
InChIKeyKUJMGSOXGZOUNN-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.65
Rot. Bonds7

About 2-fluoro-5-(3-fluorophenyl)-3-methyl-N'-[(1-propanoylpiperidin-3-yl)methylsulfonyl]benzohydrazide;molecular hydrogen

2-fluoro-5-(3-fluorophenyl)-3-methyl-N'-[(1-propanoylpiperidin-3-yl)methylsulfonyl]benzohydrazide;molecular hydrogen (PubChem CID 142366515) has the molecular formula C23H31F2N3O4S and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-fluoro-5-(3-fluorophenyl)-3-methyl-N'-[(1-propanoylpiperidin-3-yl)methylsulfonyl]benzohydrazide;molecular hydrogen.

Molecular Properties

Compound Name2-fluoro-5-(3-fluorophenyl)-3-methyl-N'-[(1-propanoylpiperidin-3-yl)methylsulfonyl]benzohydrazide;molecular hydrogen
PubChem CID142366515
Molecular FormulaC23H31F2N3O4S
Molecular Weight483.58 g/mol
Exact Mass483.20
IUPAC Name2-fluoro-5-(3-fluorophenyl)-3-methyl-N'-[(1-propanoylpiperidin-3-yl)methylsulfonyl]benzohydrazide;molecular hydrogen
SMILESCCC(=O)N1CCCC(CS(=O)(=O)NNC(=O)c2cc(-c3cccc(F)c3)cc(C)c2F)C1.[H][H].[H][H]
InChIInChI=1S/C23H27F2N3O4S.2H2/c1-3-21(29)28-9-5-6-16(13-28)14-33(31,32)27-26-23(30)20-12-18(10-15(2)22(20)25)17-7-4-8-19(24)11-17;;/h4,7-8,10-12,16,27H,3,5-6,9,13-14H2,1-2H3,(H,26,30);2*1H
InChIKeyKUJMGSOXGZOUNN-UHFFFAOYSA-N
XLogP3.65
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-(3-fluorophenyl)-N'-[[1-(2-methoxyacetyl)piperidin-3-yl]methylsulfonyl]-3-methylbenzohydrazide
CID 134581061
N'-[[1-[3-(dimethylamino)propanoyl]piperidin-3-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide
CID 134581327
N'-(cyclohexylmethylsulfonyl)-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide
CID 134581165
2-fluoro-3-methyl-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]-5-phenylbenzohydrazide
CID 134581224
2-fluoro-N'-[[1-(2-methoxyacetyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide
CID 134581034
2-fluoro-N'-[[1-(2-hydroxyethyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide
CID 134581031
1-cyclohexyl-N-[2-[2-fluoro-5-(3-fluorophenyl)-3-methylphenyl]-2-oxoethyl]methanesulfonamide
CID 167684328
tert-butyl N-[3-[4-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate
CID 163697266
2-fluoro-3-methyl-5-phenyl-N'-[1-(2-phenylethyl)azetidin-3-yl]sulfonylbenzohydrazide
CID 134581287
1-(1-acetylpiperidin-4-yl)-N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]methanesulfonamide
CID 167556990
tert-butyl 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]piperidine-1-carboxylate
CID 167684332
1-[3-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 166246025

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(3-fluorophenyl)-3-methyl-N'-[(1-propanoylpiperidin-3-yl)methylsulfonyl]benzohydrazide;molecular hydrogen?
The IUPAC name of 2-fluoro-5-(3-fluorophenyl)-3-methyl-N'-[(1-propanoylpiperidin-3-yl)methylsulfonyl]benzohydrazide;molecular hydrogen (CID 142366515) is 2-fluoro-5-(3-fluorophenyl)-3-methyl-N'-[(1-propanoylpiperidin-3-yl)methylsulfonyl]benzohydrazide;molecular hydrogen.
What is the SMILES notation for 2-fluoro-5-(3-fluorophenyl)-3-methyl-N'-[(1-propanoylpiperidin-3-yl)methylsulfonyl]benzohydrazide;molecular hydrogen?
The canonical SMILES for 2-fluoro-5-(3-fluorophenyl)-3-methyl-N'-[(1-propanoylpiperidin-3-yl)methylsulfonyl]benzohydrazide;molecular hydrogen is CCC(=O)N1CCCC(CS(=O)(=O)NNC(=O)c2cc(-c3cccc(F)c3)cc(C)c2F)C1.[H][H].[H][H].
What is the InChIKey of 2-fluoro-5-(3-fluorophenyl)-3-methyl-N'-[(1-propanoylpiperidin-3-yl)methylsulfonyl]benzohydrazide;molecular hydrogen?
The InChIKey is KUJMGSOXGZOUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O4S.2H2/c1-3-21(29)28-9-5-6-16(13-28)14-33(31,32)27-26-23(30)20-12-18(10-15(2)22(20)25)17-7-4-8-19(24)11-17;;/h4,7-8,10-12,16,27H,3,5-6,9,13-14H2,1-2H3,(H,26,30);2*1H.
What are the key properties of 2-fluoro-5-(3-fluorophenyl)-3-methyl-N'-[(1-propanoylpiperidin-3-yl)methylsulfonyl]benzohydrazide;molecular hydrogen?
2-fluoro-5-(3-fluorophenyl)-3-methyl-N'-[(1-propanoylpiperidin-3-yl)methylsulfonyl]benzohydrazide;molecular hydrogen has a molecular weight of 483.58 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(3-fluorophenyl)-3-methyl-N'-[(1-propanoylpiperidin-3-yl)methylsulfonyl]benzohydrazide;molecular hydrogen is sourced from PubChem (CID 142366515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).