3-[3-fluoro-4-[4-[(2S)-2-(1-nitrosopiperidin-4-yl)propyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

C23H32FN5O3 — CID 167463458

IUPAC3-[3-fluoro-4-[4-[(2S)-2-(1-nitrosopiperidin-4-yl)propyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
SMILESC[C@H](CN1CCN(c2ccc(C3CCC(=O)NC3=O)cc2F)CC1)C1CCN(N=O)CC1
InChIInChI=1S/C23H32FN5O3/c1-16(17-6-8-29(26-32)9-7-17)15-27-10-12-28(13-11-27)21-4-2-18(14-20(21)24)19-3-5-22(30)25-23(19)31/h2,4,14,16-17,19H,3,5-13,15H2,1H3,(H,25,30,31)/t16-,19?/m1/s1
InChIKeyXSKULTAFRNKJMA-VTBWFHPJSA-N
MW445.54 g/mol
LogP2.50
Rot. Bonds6

About 3-[3-fluoro-4-[4-[(2S)-2-(1-nitrosopiperidin-4-yl)propyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

3-[3-fluoro-4-[4-[(2S)-2-(1-nitrosopiperidin-4-yl)propyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 167463458) has the molecular formula C23H32FN5O3 and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[(2S)-2-(1-nitrosopiperidin-4-yl)propyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-fluoro-4-[4-[(2S)-2-(1-nitrosopiperidin-4-yl)propyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID167463458
Molecular FormulaC23H32FN5O3
Molecular Weight445.54 g/mol
Exact Mass445.25
IUPAC Name3-[3-fluoro-4-[4-[(2S)-2-(1-nitrosopiperidin-4-yl)propyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
SMILESC[C@H](CN1CCN(c2ccc(C3CCC(=O)NC3=O)cc2F)CC1)C1CCN(N=O)CC1
InChIInChI=1S/C23H32FN5O3/c1-16(17-6-8-29(26-32)9-7-17)15-27-10-12-28(13-11-27)21-4-2-18(14-20(21)24)19-3-5-22(30)25-23(19)31/h2,4,14,16-17,19H,3,5-13,15H2,1H3,(H,25,30,31)/t16-,19?/m1/s1
InChIKeyXSKULTAFRNKJMA-VTBWFHPJSA-N
XLogP2.50
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', '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-fluorophenyl]piperidine-2,6-dione
CID 171598542
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-[4-[(ethenylamino)methyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 178116403
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
3-[4-[4-[[(4-aminocyclohexyl)methylamino]methyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 167463189
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[(2R)-1-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]propan-2-yl]piperidin-1-yl]-3-methoxybenzamide
CID 167463239
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-fluoro-3-piperazin-1-ylphenyl)piperidine-2,6-dione
CID 177028079
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]piperidine-2,6-dione
CID 170952357
[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-methylpiperidin-4-yl]methyl 4-methylbenzenesulfonate
CID 167463399
3-[4-[2-(4-aminopiperidin-1-yl)-7-azaspiro[3.5]nonan-7-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 167463156

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-[(2S)-2-(1-nitrosopiperidin-4-yl)propyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[3-fluoro-4-[4-[(2S)-2-(1-nitrosopiperidin-4-yl)propyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (CID 167463458) is 3-[3-fluoro-4-[4-[(2S)-2-(1-nitrosopiperidin-4-yl)propyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-fluoro-4-[4-[(2S)-2-(1-nitrosopiperidin-4-yl)propyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-fluoro-4-[4-[(2S)-2-(1-nitrosopiperidin-4-yl)propyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is C[C@H](CN1CCN(c2ccc(C3CCC(=O)NC3=O)cc2F)CC1)C1CCN(N=O)CC1.
What is the InChIKey of 3-[3-fluoro-4-[4-[(2S)-2-(1-nitrosopiperidin-4-yl)propyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is XSKULTAFRNKJMA-VTBWFHPJSA-N. The full InChI is InChI=1S/C23H32FN5O3/c1-16(17-6-8-29(26-32)9-7-17)15-27-10-12-28(13-11-27)21-4-2-18(14-20(21)24)19-3-5-22(30)25-23(19)31/h2,4,14,16-17,19H,3,5-13,15H2,1H3,(H,25,30,31)/t16-,19?/m1/s1.
What are the key properties of 3-[3-fluoro-4-[4-[(2S)-2-(1-nitrosopiperidin-4-yl)propyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
3-[3-fluoro-4-[4-[(2S)-2-(1-nitrosopiperidin-4-yl)propyl]piperazin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 445.54 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[4-[(2S)-2-(1-nitrosopiperidin-4-yl)propyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 167463458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).