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

C20H25F3N4O2 — CID 170185699

IUPAC3-[2,6-difluoro-4-[(3S,4S)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]phenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2c(F)cc(N3CC[C@H](N4CCNCC4)[C@@H](F)C3)cc2F)C(=O)N1
InChIInChI=1S/C20H25F3N4O2/c21-14-9-12(10-15(22)19(14)13-1-2-18(28)25-20(13)29)27-6-3-17(16(23)11-27)26-7-4-24-5-8-26/h9-10,13,16-17,24H,1-8,11H2,(H,25,28,29)/t13?,16-,17-/m0/s1
InChIKeyMMEODPWVUPKXAZ-LMARGRMVSA-N
MW410.44 g/mol
LogP1.31
Rot. Bonds3

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

3-[2,6-difluoro-4-[(3S,4S)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 170185699) has the molecular formula C20H25F3N4O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-[(3S,4S)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2,6-difluoro-4-[(3S,4S)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID170185699
Molecular FormulaC20H25F3N4O2
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC Name3-[2,6-difluoro-4-[(3S,4S)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]phenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2c(F)cc(N3CC[C@H](N4CCNCC4)[C@@H](F)C3)cc2F)C(=O)N1
InChIInChI=1S/C20H25F3N4O2/c21-14-9-12(10-15(22)19(14)13-1-2-18(28)25-20(13)29)27-6-3-17(16(23)11-27)26-7-4-24-5-8-26/h9-10,13,16-17,24H,1-8,11H2,(H,25,28,29)/t13?,16-,17-/m0/s1
InChIKeyMMEODPWVUPKXAZ-LMARGRMVSA-N
XLogP1.31
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 51.31
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-[3-fluoro-5-[(3R,4S)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione
CID 172616826
3-[3-fluoro-5-[(3S,4R)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione
CID 172616814
1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid
CID 170107094
2-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]acetaldehyde
CID 166947439
3-(4-fluoro-3-piperazin-1-ylphenyl)piperidine-2,6-dione
CID 177028079
3-[4-(3-aminoazetidin-1-yl)-2-fluoro-6-methylphenyl]piperidine-2,6-dione
CID 171541260
[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl] N-cyclopropylcarbamate
CID 170155051
3-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
CID 171541033
3-[4-[4-(4-aminopiperidin-1-yl)-3-fluoropiperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 172589839
3-[4-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
CID 172616861
piperidin-1-ylmethyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
CID 176869474
ethyl 4-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 178161184

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-4-[(3S,4S)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[2,6-difluoro-4-[(3S,4S)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]phenyl]piperidine-2,6-dione (CID 170185699) is 3-[2,6-difluoro-4-[(3S,4S)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2,6-difluoro-4-[(3S,4S)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[2,6-difluoro-4-[(3S,4S)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]phenyl]piperidine-2,6-dione is O=C1CCC(c2c(F)cc(N3CC[C@H](N4CCNCC4)[C@@H](F)C3)cc2F)C(=O)N1.
What is the InChIKey of 3-[2,6-difluoro-4-[(3S,4S)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is MMEODPWVUPKXAZ-LMARGRMVSA-N. The full InChI is InChI=1S/C20H25F3N4O2/c21-14-9-12(10-15(22)19(14)13-1-2-18(28)25-20(13)29)27-6-3-17(16(23)11-27)26-7-4-24-5-8-26/h9-10,13,16-17,24H,1-8,11H2,(H,25,28,29)/t13?,16-,17-/m0/s1.
What are the key properties of 3-[2,6-difluoro-4-[(3S,4S)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]phenyl]piperidine-2,6-dione?
3-[2,6-difluoro-4-[(3S,4S)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 410.44 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-4-[(3S,4S)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170185699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).