4-[[4-[2-[6-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

C32H36N4O4S — CID 147998367

IUPAC4-[[4-[2-[6-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
SMILESCS(=O)(=O)c1ccc(OC2CCN(c3ccc(C(=O)CC4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C32H36N4O4S/c1-41(38,39)30-9-7-28(8-10-30)40-29-14-18-36(19-15-29)32-11-6-27(22-34-32)31(37)20-24-12-16-35(17-13-24)23-26-4-2-25(21-33)3-5-26/h2-11,22,24,29H,12-20,23H2,1H3
InChIKeyIWLFWQWFCAEVDA-UHFFFAOYSA-N
MW572.73 g/mol
LogP4.89
Rot. Bonds9

About 4-[[4-[2-[6-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

4-[[4-[2-[6-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 147998367) has the molecular formula C32H36N4O4S and a molecular weight of 572.73 g/mol. Its IUPAC name is 4-[[4-[2-[6-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[6-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
PubChem CID147998367
Molecular FormulaC32H36N4O4S
Molecular Weight572.73 g/mol
Exact Mass572.25
IUPAC Name4-[[4-[2-[6-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
SMILESCS(=O)(=O)c1ccc(OC2CCN(c3ccc(C(=O)CC4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C32H36N4O4S/c1-41(38,39)30-9-7-28(8-10-30)40-29-14-18-36(19-15-29)32-11-6-27(22-34-32)31(37)20-24-12-16-35(17-13-24)23-26-4-2-25(21-33)3-5-26/h2-11,22,24,29H,12-20,23H2,1H3
InChIKeyIWLFWQWFCAEVDA-UHFFFAOYSA-N
XLogP4.89
TPSA103.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.73
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[2-[6-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[4-[2-[6-[4-(4-acetylphenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073232
6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 66710469
4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid
CID 122028993
4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073589
4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 152800337
4-[[4-[2-[5-[1-(4-isocyanophenyl)piperidin-4-yl]oxy-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58456838
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidine-1-carbonyl]pyridine-2-carboxamide
CID 66710397
4-[[4-[2-[5-[4-(3-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073252
ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 38775271
4-[4-[2-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile
CID 58073339
6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-(4-methylsulfonylphenyl)piperidin-4-yl]pyridine-3-carboxamide
CID 66710859
4-[[4-[1-[5-[4-(4-cyanophenoxy)piperidin-1-yl]-2-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile
CID 123649396

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[6-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-[6-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (CID 147998367) is 4-[[4-[2-[6-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-[6-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-[6-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is CS(=O)(=O)c1ccc(OC2CCN(c3ccc(C(=O)CC4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)cc1.
What is the InChIKey of 4-[[4-[2-[6-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is IWLFWQWFCAEVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4S/c1-41(38,39)30-9-7-28(8-10-30)40-29-14-18-36(19-15-29)32-11-6-27(22-34-32)31(37)20-24-12-16-35(17-13-24)23-26-4-2-25(21-33)3-5-26/h2-11,22,24,29H,12-20,23H2,1H3.
What are the key properties of 4-[[4-[2-[6-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
4-[[4-[2-[6-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 572.73 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[6-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 147998367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).