3-[3-[4-(cyclohexylmethyl)piperazin-1-yl]-2-fluoroanilino]piperidine-2,6-dione

C22H31FN4O2 — CID 170952320

IUPAC3-[3-[4-(cyclohexylmethyl)piperazin-1-yl]-2-fluoroanilino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2cccc(N3CCN(CC4CCCCC4)CC3)c2F)C(=O)N1
InChIInChI=1S/C22H31FN4O2/c23-21-17(24-18-9-10-20(28)25-22(18)29)7-4-8-19(21)27-13-11-26(12-14-27)15-16-5-2-1-3-6-16/h4,7-8,16,18,24H,1-3,5-6,9-15H2,(H,25,28,29)
InChIKeyJMNABYBFQWQYQA-UHFFFAOYSA-N
MW402.51 g/mol
LogP2.75
Rot. Bonds5

About 3-[3-[4-(cyclohexylmethyl)piperazin-1-yl]-2-fluoroanilino]piperidine-2,6-dione

3-[3-[4-(cyclohexylmethyl)piperazin-1-yl]-2-fluoroanilino]piperidine-2,6-dione (PubChem CID 170952320) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 3-[3-[4-(cyclohexylmethyl)piperazin-1-yl]-2-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[4-(cyclohexylmethyl)piperazin-1-yl]-2-fluoroanilino]piperidine-2,6-dione
PubChem CID170952320
Molecular FormulaC22H31FN4O2
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC Name3-[3-[4-(cyclohexylmethyl)piperazin-1-yl]-2-fluoroanilino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2cccc(N3CCN(CC4CCCCC4)CC3)c2F)C(=O)N1
InChIInChI=1S/C22H31FN4O2/c23-21-17(24-18-9-10-20(28)25-22(18)29)7-4-8-19(21)27-13-11-26(12-14-27)15-16-5-2-1-3-6-16/h4,7-8,16,18,24H,1-3,5-6,9-15H2,(H,25,28,29)
InChIKeyJMNABYBFQWQYQA-UHFFFAOYSA-N
XLogP2.75
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[3-[4-(cyclohexylmethyl)piperazin-1-yl]-2-fluoroanilino]piperidine-2,6-dione with MolForge

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Related Compounds

3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 171598924
3-[5-[4-(cyclohexylmethyl)piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170953540
3-(2-piperazin-1-ylanilino)piperidine-2,6-dione
CID 168896759
4-[4-(cyclohexylmethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 177190859
3-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 164568094
5-[(2,6-dioxopiperidin-3-yl)amino]-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzonitrile
CID 177301092
3-[[5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyridinyl]amino]piperidine-2,6-dione
CID 177300792
N-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[7'-[(1R,3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide
CID 170952168
N-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-(2-fluorophenyl)piperidin-4-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 170728597
3-[3-fluoro-4-[4-[(7-pyrimidin-2-yl-7-azaspiro[3.5]nonan-2-yl)methyl]piperazin-1-yl]anilino]piperidine-2,6-dione
CID 170728239
3-(2,5-difluoroanilino)piperidine-2,6-dione
CID 170749830
3-[4-[(3R)-3-[[4-(cyclohexylmethyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 169120332

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(cyclohexylmethyl)piperazin-1-yl]-2-fluoroanilino]piperidine-2,6-dione?
The IUPAC name of 3-[3-[4-(cyclohexylmethyl)piperazin-1-yl]-2-fluoroanilino]piperidine-2,6-dione (CID 170952320) is 3-[3-[4-(cyclohexylmethyl)piperazin-1-yl]-2-fluoroanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-[4-(cyclohexylmethyl)piperazin-1-yl]-2-fluoroanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[3-[4-(cyclohexylmethyl)piperazin-1-yl]-2-fluoroanilino]piperidine-2,6-dione is O=C1CCC(Nc2cccc(N3CCN(CC4CCCCC4)CC3)c2F)C(=O)N1.
What is the InChIKey of 3-[3-[4-(cyclohexylmethyl)piperazin-1-yl]-2-fluoroanilino]piperidine-2,6-dione?
The InChIKey is JMNABYBFQWQYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2/c23-21-17(24-18-9-10-20(28)25-22(18)29)7-4-8-19(21)27-13-11-26(12-14-27)15-16-5-2-1-3-6-16/h4,7-8,16,18,24H,1-3,5-6,9-15H2,(H,25,28,29).
What are the key properties of 3-[3-[4-(cyclohexylmethyl)piperazin-1-yl]-2-fluoroanilino]piperidine-2,6-dione?
3-[3-[4-(cyclohexylmethyl)piperazin-1-yl]-2-fluoroanilino]piperidine-2,6-dione has a molecular weight of 402.51 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(cyclohexylmethyl)piperazin-1-yl]-2-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 170952320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).