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

C22H31FN4O2 — CID 171598542

IUPAC3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
SMILESNC1CCC(CN2CCN(c3ccc(C4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C22H31FN4O2/c23-19-13-16(18-6-8-21(28)25-22(18)29)3-7-20(19)27-11-9-26(10-12-27)14-15-1-4-17(24)5-2-15/h3,7,13,15,17-18H,1-2,4-6,8-12,14,24H2,(H,25,28,29)
InChIKeyWBTHSLAPUHSRMF-UHFFFAOYSA-N
MW402.51 g/mol
LogP1.99
Rot. Bonds4

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

3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione (PubChem CID 171598542) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
PubChem CID171598542
Molecular FormulaC22H31FN4O2
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC Name3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
SMILESNC1CCC(CN2CCN(c3ccc(C4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C22H31FN4O2/c23-19-13-16(18-6-8-21(28)25-22(18)29)3-7-20(19)27-11-9-26(10-12-27)14-15-1-4-17(24)5-2-15/h3,7,13,15,17-18H,1-2,4-6,8-12,14,24H2,(H,25,28,29)
InChIKeyWBTHSLAPUHSRMF-UHFFFAOYSA-N
XLogP1.99
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-[[(4-aminocyclohexyl)methylamino]methyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 167463189
3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 171598924
3-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidine-2,6-dione;3,3,3-trifluoroprop-1-en-2-ol
CID 177364562
tert-butyl 4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177363904
3-[4-[4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 167463482
3-[4-[2-(4-aminopiperidin-1-yl)-7-azaspiro[3.5]nonan-7-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 167463156
3-[4-[4-[(2-amino-7-azaspiro[3.5]nonan-7-yl)methyl]-4-methylpiperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 167463632
3-[4-[4-[(ethenylamino)methyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 178116403
3-[3-fluoro-4-[4-[(2S)-2-(1-nitrosopiperidin-4-yl)propyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 167463458
tert-butyl N-[4-[[(2S)-4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]carbamate
CID 170953663
tert-butyl N-[(3R,4R)-1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]carbamate
CID 171598618
N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-2-fluoro-5-methylbenzamide
CID 175911995

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione (CID 171598542) is 3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione is NC1CCC(CN2CCN(c3ccc(C4CCC(=O)NC4=O)cc3F)CC2)CC1.
What is the InChIKey of 3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione?
The InChIKey is WBTHSLAPUHSRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2/c23-19-13-16(18-6-8-21(28)25-22(18)29)3-7-20(19)27-11-9-26(10-12-27)14-15-1-4-17(24)5-2-15/h3,7,13,15,17-18H,1-2,4-6,8-12,14,24H2,(H,25,28,29).
What are the key properties of 3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione?
3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione has a molecular weight of 402.51 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 171598542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).