2-fluoro-5-(3-fluorophenyl)-N'-[[1-(2-methoxyacetyl)piperidin-3-yl]methylsulfonyl]-3-methylbenzohydrazide

C23H27F2N3O5S — CID 134581061

IUPAC2-fluoro-5-(3-fluorophenyl)-N'-[[1-(2-methoxyacetyl)piperidin-3-yl]methylsulfonyl]-3-methylbenzohydrazide
SMILESCOCC(=O)N1CCCC(CS(=O)(=O)NNC(=O)c2cc(-c3cccc(F)c3)cc(C)c2F)C1
InChIInChI=1S/C23H27F2N3O5S/c1-15-9-18(17-6-3-7-19(24)10-17)11-20(22(15)25)23(30)26-27-34(31,32)14-16-5-4-8-28(12-16)21(29)13-33-2/h3,6-7,9-11,16,27H,4-5,8,12-14H2,1-2H3,(H,26,30)
InChIKeyAYESZSJIESOASB-UHFFFAOYSA-N
MW495.55 g/mol
LogP2.39
Rot. Bonds8

About 2-fluoro-5-(3-fluorophenyl)-N'-[[1-(2-methoxyacetyl)piperidin-3-yl]methylsulfonyl]-3-methylbenzohydrazide

2-fluoro-5-(3-fluorophenyl)-N'-[[1-(2-methoxyacetyl)piperidin-3-yl]methylsulfonyl]-3-methylbenzohydrazide (PubChem CID 134581061) has the molecular formula C23H27F2N3O5S and a molecular weight of 495.55 g/mol. Its IUPAC name is 2-fluoro-5-(3-fluorophenyl)-N'-[[1-(2-methoxyacetyl)piperidin-3-yl]methylsulfonyl]-3-methylbenzohydrazide.

Molecular Properties

Compound Name2-fluoro-5-(3-fluorophenyl)-N'-[[1-(2-methoxyacetyl)piperidin-3-yl]methylsulfonyl]-3-methylbenzohydrazide
PubChem CID134581061
Molecular FormulaC23H27F2N3O5S
Molecular Weight495.55 g/mol
Exact Mass495.16
IUPAC Name2-fluoro-5-(3-fluorophenyl)-N'-[[1-(2-methoxyacetyl)piperidin-3-yl]methylsulfonyl]-3-methylbenzohydrazide
SMILESCOCC(=O)N1CCCC(CS(=O)(=O)NNC(=O)c2cc(-c3cccc(F)c3)cc(C)c2F)C1
InChIInChI=1S/C23H27F2N3O5S/c1-15-9-18(17-6-3-7-19(24)10-17)11-20(22(15)25)23(30)26-27-34(31,32)14-16-5-4-8-28(12-16)21(29)13-33-2/h3,6-7,9-11,16,27H,4-5,8,12-14H2,1-2H3,(H,26,30)
InChIKeyAYESZSJIESOASB-UHFFFAOYSA-N
XLogP2.39
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-3-methyl-N'-[(1-propanoylpiperidin-3-yl)methylsulfonyl]benzohydrazide;molecular hydrogen
CID 142366515
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-N'-[[1-(2-methoxyacetyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide
CID 134581034
2-fluoro-3-methyl-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]-5-phenylbenzohydrazide
CID 134581224
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
1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone
CID 56743313
1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone
CID 95200233
1-[(3S)-3-(3-fluoroanilino)piperidin-1-yl]-2-methoxyethanone
CID 25370122
1-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 95093752

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(3-fluorophenyl)-N'-[[1-(2-methoxyacetyl)piperidin-3-yl]methylsulfonyl]-3-methylbenzohydrazide?
The IUPAC name of 2-fluoro-5-(3-fluorophenyl)-N'-[[1-(2-methoxyacetyl)piperidin-3-yl]methylsulfonyl]-3-methylbenzohydrazide (CID 134581061) is 2-fluoro-5-(3-fluorophenyl)-N'-[[1-(2-methoxyacetyl)piperidin-3-yl]methylsulfonyl]-3-methylbenzohydrazide.
What is the SMILES notation for 2-fluoro-5-(3-fluorophenyl)-N'-[[1-(2-methoxyacetyl)piperidin-3-yl]methylsulfonyl]-3-methylbenzohydrazide?
The canonical SMILES for 2-fluoro-5-(3-fluorophenyl)-N'-[[1-(2-methoxyacetyl)piperidin-3-yl]methylsulfonyl]-3-methylbenzohydrazide is COCC(=O)N1CCCC(CS(=O)(=O)NNC(=O)c2cc(-c3cccc(F)c3)cc(C)c2F)C1.
What is the InChIKey of 2-fluoro-5-(3-fluorophenyl)-N'-[[1-(2-methoxyacetyl)piperidin-3-yl]methylsulfonyl]-3-methylbenzohydrazide?
The InChIKey is AYESZSJIESOASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O5S/c1-15-9-18(17-6-3-7-19(24)10-17)11-20(22(15)25)23(30)26-27-34(31,32)14-16-5-4-8-28(12-16)21(29)13-33-2/h3,6-7,9-11,16,27H,4-5,8,12-14H2,1-2H3,(H,26,30).
What are the key properties of 2-fluoro-5-(3-fluorophenyl)-N'-[[1-(2-methoxyacetyl)piperidin-3-yl]methylsulfonyl]-3-methylbenzohydrazide?
2-fluoro-5-(3-fluorophenyl)-N'-[[1-(2-methoxyacetyl)piperidin-3-yl]methylsulfonyl]-3-methylbenzohydrazide has a molecular weight of 495.55 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(3-fluorophenyl)-N'-[[1-(2-methoxyacetyl)piperidin-3-yl]methylsulfonyl]-3-methylbenzohydrazide is sourced from PubChem (CID 134581061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).