3-[2-chloro-3-[4-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione

C21H22ClF2N5O3 — CID 178099186

IUPAC3-[2-chloro-3-[4-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2cccc(N3CCN(c4cncn(CC(F)F)c4=O)CC3)c2Cl)C(=O)N1
InChIInChI=1S/C21H22ClF2N5O3/c22-19-13(14-4-5-18(30)26-20(14)31)2-1-3-15(19)27-6-8-28(9-7-27)16-10-25-12-29(21(16)32)11-17(23)24/h1-3,10,12,14,17H,4-9,11H2,(H,26,30,31)
InChIKeyKIZCRYNLSYOGEU-UHFFFAOYSA-N
MW465.89 g/mol
LogP2.01
Rot. Bonds5

About 3-[2-chloro-3-[4-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione

3-[2-chloro-3-[4-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 178099186) has the molecular formula C21H22ClF2N5O3 and a molecular weight of 465.89 g/mol. Its IUPAC name is 3-[2-chloro-3-[4-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-chloro-3-[4-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID178099186
Molecular FormulaC21H22ClF2N5O3
Molecular Weight465.89 g/mol
Exact Mass465.14
IUPAC Name3-[2-chloro-3-[4-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2cccc(N3CCN(c4cncn(CC(F)F)c4=O)CC3)c2Cl)C(=O)N1
InChIInChI=1S/C21H22ClF2N5O3/c22-19-13(14-4-5-18(30)26-20(14)31)2-1-3-15(19)27-6-8-28(9-7-27)16-10-25-12-29(21(16)32)11-17(23)24/h1-3,10,12,14,17H,4-9,11H2,(H,26,30,31)
InChIKeyKIZCRYNLSYOGEU-UHFFFAOYSA-N
XLogP2.01
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-chloro-3-[4-(1,6-dimethyl-2-oxo-3-pyridinyl)piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 178099434
3-[2-chloro-3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 178099235
3-[2-chloro-3-[4-(2-ethoxy-3-pyridinyl)piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 178099384
3-[2-chloro-3-[4-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 178099268
3-[3-[4-(1,3-benzoxazol-4-yl)piperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione
CID 178099418
tert-butyl 6-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 178099304
(3S)-3-[4-(azetidin-1-yl)-2-chloro-3-methoxyphenyl]piperidine-2,6-dione
CID 174105678
3-[2-chloro-3-[4-[1-(2-oxopiperidin-1-yl)cyclopropyl]phenyl]phenyl]piperidine-2,6-dione
CID 171846191
3-[2-chloro-3-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]phenyl]piperidine-2,6-dione
CID 171846438
3-(2-fluoro-3-propan-2-ylphenyl)piperidine-2,6-dione
CID 170184885
3-[2-chloro-3-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]phenyl]piperidine-2,6-dione
CID 171846551
(3R)-3-[2-chloro-3-[4-(4-fluoro-2-oxo-1-pyridinyl)phenyl]phenyl]piperidine-2,6-dione
CID 171845963

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3-[4-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[2-chloro-3-[4-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione (CID 178099186) is 3-[2-chloro-3-[4-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-chloro-3-[4-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-chloro-3-[4-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione is O=C1CCC(c2cccc(N3CCN(c4cncn(CC(F)F)c4=O)CC3)c2Cl)C(=O)N1.
What is the InChIKey of 3-[2-chloro-3-[4-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is KIZCRYNLSYOGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N5O3/c22-19-13(14-4-5-18(30)26-20(14)31)2-1-3-15(19)27-6-8-28(9-7-27)16-10-25-12-29(21(16)32)11-17(23)24/h1-3,10,12,14,17H,4-9,11H2,(H,26,30,31).
What are the key properties of 3-[2-chloro-3-[4-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
3-[2-chloro-3-[4-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 465.89 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-3-[4-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 178099186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).