3-[[4-[1-(4-aminocyclohexyl)piperidin-4-yl]-3-fluorocyclohexa-1,3-dien-1-yl]amino]piperidine-2,6-dione

C22H33FN4O2 — CID 172589819

IUPAC3-[[4-[1-(4-aminocyclohexyl)piperidin-4-yl]-3-fluorocyclohexa-1,3-dien-1-yl]amino]piperidine-2,6-dione
SMILESNC1CCC(N2CCC(C3=C(F)C=C(NC4CCC(=O)NC4=O)CC3)CC2)CC1
InChIInChI=1S/C22H33FN4O2/c23-19-13-16(25-20-7-8-21(28)26-22(20)29)3-6-18(19)14-9-11-27(12-10-14)17-4-1-15(24)2-5-17/h13-15,17,20,25H,1-12,24H2,(H,26,28,29)
InChIKeyMKUWQMALQFQAJI-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.26
Rot. Bonds4

About 3-[[4-[1-(4-aminocyclohexyl)piperidin-4-yl]-3-fluorocyclohexa-1,3-dien-1-yl]amino]piperidine-2,6-dione

3-[[4-[1-(4-aminocyclohexyl)piperidin-4-yl]-3-fluorocyclohexa-1,3-dien-1-yl]amino]piperidine-2,6-dione (PubChem CID 172589819) has the molecular formula C22H33FN4O2 and a molecular weight of 404.53 g/mol. Its IUPAC name is 3-[[4-[1-(4-aminocyclohexyl)piperidin-4-yl]-3-fluorocyclohexa-1,3-dien-1-yl]amino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[[4-[1-(4-aminocyclohexyl)piperidin-4-yl]-3-fluorocyclohexa-1,3-dien-1-yl]amino]piperidine-2,6-dione
PubChem CID172589819
Molecular FormulaC22H33FN4O2
Molecular Weight404.53 g/mol
Exact Mass404.26
IUPAC Name3-[[4-[1-(4-aminocyclohexyl)piperidin-4-yl]-3-fluorocyclohexa-1,3-dien-1-yl]amino]piperidine-2,6-dione
SMILESNC1CCC(N2CCC(C3=C(F)C=C(NC4CCC(=O)NC4=O)CC3)CC2)CC1
InChIInChI=1S/C22H33FN4O2/c23-19-13-16(25-20-7-8-21(28)26-22(20)29)3-6-18(19)14-9-11-27(12-10-14)17-4-1-15(24)2-5-17/h13-15,17,20,25H,1-12,24H2,(H,26,28,29)
InChIKeyMKUWQMALQFQAJI-UHFFFAOYSA-N
XLogP2.26
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[1-(4-Aminocyclohexyl)piperidin-4-yl]-5-fluorocyclohexa-2,4-dien-1-yl]amino]piperidine-2,6-dione
CID 172590589
3-[[5-Fluoro-3-(2-methylprop-2-enyl)cyclohexa-1,5-dien-1-yl]amino]piperidine-2,6-dione
CID 177003051
3-[[5-Fluoro-3-(2-methylprop-2-enyl)cyclohexa-1,5-dien-1-yl]amino]piperidine-2,6-dione;molecular hydrogen
CID 177003050
3-[[(2E,4E)-5,6-dimethylnona-2,4-dien-2-yl]amino]piperidine-2,6-dione;ethane
CID 177198123

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(4-aminocyclohexyl)piperidin-4-yl]-3-fluorocyclohexa-1,3-dien-1-yl]amino]piperidine-2,6-dione?
The IUPAC name of 3-[[4-[1-(4-aminocyclohexyl)piperidin-4-yl]-3-fluorocyclohexa-1,3-dien-1-yl]amino]piperidine-2,6-dione (CID 172589819) is 3-[[4-[1-(4-aminocyclohexyl)piperidin-4-yl]-3-fluorocyclohexa-1,3-dien-1-yl]amino]piperidine-2,6-dione.
What is the SMILES notation for 3-[[4-[1-(4-aminocyclohexyl)piperidin-4-yl]-3-fluorocyclohexa-1,3-dien-1-yl]amino]piperidine-2,6-dione?
The canonical SMILES for 3-[[4-[1-(4-aminocyclohexyl)piperidin-4-yl]-3-fluorocyclohexa-1,3-dien-1-yl]amino]piperidine-2,6-dione is NC1CCC(N2CCC(C3=C(F)C=C(NC4CCC(=O)NC4=O)CC3)CC2)CC1.
What is the InChIKey of 3-[[4-[1-(4-aminocyclohexyl)piperidin-4-yl]-3-fluorocyclohexa-1,3-dien-1-yl]amino]piperidine-2,6-dione?
The InChIKey is MKUWQMALQFQAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4O2/c23-19-13-16(25-20-7-8-21(28)26-22(20)29)3-6-18(19)14-9-11-27(12-10-14)17-4-1-15(24)2-5-17/h13-15,17,20,25H,1-12,24H2,(H,26,28,29).
What are the key properties of 3-[[4-[1-(4-aminocyclohexyl)piperidin-4-yl]-3-fluorocyclohexa-1,3-dien-1-yl]amino]piperidine-2,6-dione?
3-[[4-[1-(4-aminocyclohexyl)piperidin-4-yl]-3-fluorocyclohexa-1,3-dien-1-yl]amino]piperidine-2,6-dione has a molecular weight of 404.53 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(4-aminocyclohexyl)piperidin-4-yl]-3-fluorocyclohexa-1,3-dien-1-yl]amino]piperidine-2,6-dione is sourced from PubChem (CID 172589819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).