3-[[4-[4-[2-(1-aminopiperidin-4-yl)ethyl]piperazin-1-yl]-3-fluorophenyl]methylamino]piperidine-2,6-dione

C23H35FN6O2 — CID 176897638

IUPAC3-[[4-[4-[2-(1-aminopiperidin-4-yl)ethyl]piperazin-1-yl]-3-fluorophenyl]methylamino]piperidine-2,6-dione
SMILESNN1CCC(CCN2CCN(c3ccc(CNC4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C23H35FN6O2/c24-19-15-18(16-26-20-2-4-22(31)27-23(20)32)1-3-21(19)29-13-11-28(12-14-29)8-5-17-6-9-30(25)10-7-17/h1,3,15,17,20,26H,2,4-14,16,25H2,(H,27,31,32)
InChIKeyLXNBUWPBGHOYTA-UHFFFAOYSA-N
MW446.57 g/mol
LogP0.82
Rot. Bonds7

About 3-[[4-[4-[2-(1-aminopiperidin-4-yl)ethyl]piperazin-1-yl]-3-fluorophenyl]methylamino]piperidine-2,6-dione

3-[[4-[4-[2-(1-aminopiperidin-4-yl)ethyl]piperazin-1-yl]-3-fluorophenyl]methylamino]piperidine-2,6-dione (PubChem CID 176897638) has the molecular formula C23H35FN6O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-[[4-[4-[2-(1-aminopiperidin-4-yl)ethyl]piperazin-1-yl]-3-fluorophenyl]methylamino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[[4-[4-[2-(1-aminopiperidin-4-yl)ethyl]piperazin-1-yl]-3-fluorophenyl]methylamino]piperidine-2,6-dione
PubChem CID176897638
Molecular FormulaC23H35FN6O2
Molecular Weight446.57 g/mol
Exact Mass446.28
IUPAC Name3-[[4-[4-[2-(1-aminopiperidin-4-yl)ethyl]piperazin-1-yl]-3-fluorophenyl]methylamino]piperidine-2,6-dione
SMILESNN1CCC(CCN2CCN(c3ccc(CNC4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C23H35FN6O2/c24-19-15-18(16-26-20-2-4-22(31)27-23(20)32)1-3-21(19)29-13-11-28(12-14-29)8-5-17-6-9-30(25)10-7-17/h1,3,15,17,20,26H,2,4-14,16,25H2,(H,27,31,32)
InChIKeyLXNBUWPBGHOYTA-UHFFFAOYSA-N
XLogP0.82
TPSA93.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 171598924
3-[(3-chloro-4-fluorophenyl)methylamino]piperidine-2,6-dione
CID 81146324
5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid
CID 171637309
tert-butyl N-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]carbamate
CID 171637388
N-[[3-fluoro-4-(4-propylpiperazin-1-yl)phenyl]methyl]cyclopropanamine
CID 43281201
3-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]-3,5-difluorophenyl]piperidine-2,6-dione
CID 177065318
tert-butyl 4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate
CID 164720022
3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 171598542
3-[4-[4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 167463482
3-[4-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 176706048
3-[4-[4-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 166168049
3-[3-fluoro-4-[3-(methoxymethyl)-4-methylpiperazin-1-yl]anilino]piperidine-2,6-dione
CID 170953248

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[2-(1-aminopiperidin-4-yl)ethyl]piperazin-1-yl]-3-fluorophenyl]methylamino]piperidine-2,6-dione?
The IUPAC name of 3-[[4-[4-[2-(1-aminopiperidin-4-yl)ethyl]piperazin-1-yl]-3-fluorophenyl]methylamino]piperidine-2,6-dione (CID 176897638) is 3-[[4-[4-[2-(1-aminopiperidin-4-yl)ethyl]piperazin-1-yl]-3-fluorophenyl]methylamino]piperidine-2,6-dione.
What is the SMILES notation for 3-[[4-[4-[2-(1-aminopiperidin-4-yl)ethyl]piperazin-1-yl]-3-fluorophenyl]methylamino]piperidine-2,6-dione?
The canonical SMILES for 3-[[4-[4-[2-(1-aminopiperidin-4-yl)ethyl]piperazin-1-yl]-3-fluorophenyl]methylamino]piperidine-2,6-dione is NN1CCC(CCN2CCN(c3ccc(CNC4CCC(=O)NC4=O)cc3F)CC2)CC1.
What is the InChIKey of 3-[[4-[4-[2-(1-aminopiperidin-4-yl)ethyl]piperazin-1-yl]-3-fluorophenyl]methylamino]piperidine-2,6-dione?
The InChIKey is LXNBUWPBGHOYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FN6O2/c24-19-15-18(16-26-20-2-4-22(31)27-23(20)32)1-3-21(19)29-13-11-28(12-14-29)8-5-17-6-9-30(25)10-7-17/h1,3,15,17,20,26H,2,4-14,16,25H2,(H,27,31,32).
What are the key properties of 3-[[4-[4-[2-(1-aminopiperidin-4-yl)ethyl]piperazin-1-yl]-3-fluorophenyl]methylamino]piperidine-2,6-dione?
3-[[4-[4-[2-(1-aminopiperidin-4-yl)ethyl]piperazin-1-yl]-3-fluorophenyl]methylamino]piperidine-2,6-dione has a molecular weight of 446.57 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[2-(1-aminopiperidin-4-yl)ethyl]piperazin-1-yl]-3-fluorophenyl]methylamino]piperidine-2,6-dione is sourced from PubChem (CID 176897638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).