2-[(4-fluorophenyl)methyl-pyridin-2-ylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone

C25H26FN3O3S — CID 110828198

IUPAC2-[(4-fluorophenyl)methyl-pyridin-2-ylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
SMILESO=C(CN(Cc1ccc(F)cc1)c1ccccn1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C25H26FN3O3S/c26-22-11-7-20(8-12-22)18-28(25-6-2-3-15-27-25)19-24(30)21-9-13-23(14-10-21)33(31,32)29-16-4-1-5-17-29/h2-3,6-15H,1,4-5,16-19H2
InChIKeyHGHZVVBIRAGIJA-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.28
Rot. Bonds8

About 2-[(4-fluorophenyl)methyl-pyridin-2-ylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone

2-[(4-fluorophenyl)methyl-pyridin-2-ylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone (PubChem CID 110828198) has the molecular formula C25H26FN3O3S and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-pyridin-2-ylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-pyridin-2-ylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
PubChem CID110828198
Molecular FormulaC25H26FN3O3S
Molecular Weight467.57 g/mol
Exact Mass467.17
IUPAC Name2-[(4-fluorophenyl)methyl-pyridin-2-ylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
SMILESO=C(CN(Cc1ccc(F)cc1)c1ccccn1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C25H26FN3O3S/c26-22-11-7-20(8-12-22)18-28(25-6-2-3-15-27-25)19-24(30)21-9-13-23(14-10-21)33(31,32)29-16-4-1-5-17-29/h2-3,6-15H,1,4-5,16-19H2
InChIKeyHGHZVVBIRAGIJA-UHFFFAOYSA-N
XLogP4.28
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl(methyl)amino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824116
2-(4-fluoroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824126
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 42967136
2-(2-chlorophenoxy)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 2640425
N-benzyl-N-ethyl-4-piperidin-1-ylsulfonylbenzamide
CID 9098546
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874524
1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 15997423
3-(4-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 18116547
2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 2567924
N-[(Z)-pyridin-2-ylmethylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9465847
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide
CID 28554565
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2704882

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-pyridin-2-ylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-[(4-fluorophenyl)methyl-pyridin-2-ylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone (CID 110828198) is 2-[(4-fluorophenyl)methyl-pyridin-2-ylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-pyridin-2-ylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-pyridin-2-ylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone is O=C(CN(Cc1ccc(F)cc1)c1ccccn1)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-pyridin-2-ylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is HGHZVVBIRAGIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3S/c26-22-11-7-20(8-12-22)18-28(25-6-2-3-15-27-25)19-24(30)21-9-13-23(14-10-21)33(31,32)29-16-4-1-5-17-29/h2-3,6-15H,1,4-5,16-19H2.
What are the key properties of 2-[(4-fluorophenyl)methyl-pyridin-2-ylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
2-[(4-fluorophenyl)methyl-pyridin-2-ylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 467.57 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-pyridin-2-ylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 110828198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).