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

C22H32FN5O2 — CID 171598924

IUPAC3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESNC1CCC(CN2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C22H32FN5O2/c23-18-13-17(25-19-6-8-21(29)26-22(19)30)5-7-20(18)28-11-9-27(10-12-28)14-15-1-3-16(24)4-2-15/h5,7,13,15-16,19,25H,1-4,6,8-12,14,24H2,(H,26,29,30)
InChIKeyYEEOIDZODHSBNC-UHFFFAOYSA-N
MW417.53 g/mol
LogP1.68
Rot. Bonds5

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

3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 171598924) has the molecular formula C22H32FN5O2 and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
PubChem CID171598924
Molecular FormulaC22H32FN5O2
Molecular Weight417.53 g/mol
Exact Mass417.25
IUPAC Name3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESNC1CCC(CN2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C22H32FN5O2/c23-18-13-17(25-19-6-8-21(29)26-22(19)30)5-7-20(18)28-11-9-27(10-12-28)14-15-1-3-16(24)4-2-15/h5,7,13,15-16,19,25H,1-4,6,8-12,14,24H2,(H,26,29,30)
InChIKeyYEEOIDZODHSBNC-UHFFFAOYSA-N
XLogP1.68
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 171598924) is 3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is NC1CCC(CN2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1.
What is the InChIKey of 3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The InChIKey is YEEOIDZODHSBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5O2/c23-18-13-17(25-19-6-8-21(29)26-22(19)30)5-7-20(18)28-11-9-27(10-12-28)14-15-1-3-16(24)4-2-15/h5,7,13,15-16,19,25H,1-4,6,8-12,14,24H2,(H,26,29,30).
What are the key properties of 3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 417.53 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 171598924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).