N-chloro-N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzamide

C22H29ClFN5O3 — CID 166514379

IUPACN-chloro-N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzamide
SMILESO=C1CCC(N(Cl)C(=O)c2cccc(N3CCC(CN4CCNCC4)CC3)c2F)C(=O)N1
InChIInChI=1S/C22H29ClFN5O3/c23-29(18-4-5-19(30)26-21(18)31)22(32)16-2-1-3-17(20(16)24)28-10-6-15(7-11-28)14-27-12-8-25-9-13-27/h1-3,15,18,25H,4-14H2,(H,26,30,31)
InChIKeyACODOESVNRZZNC-UHFFFAOYSA-N
MW465.96 g/mol
LogP1.35
Rot. Bonds5

About N-chloro-N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzamide

N-chloro-N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzamide (PubChem CID 166514379) has the molecular formula C22H29ClFN5O3 and a molecular weight of 465.96 g/mol. Its IUPAC name is N-chloro-N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzamide.

Molecular Properties

Compound NameN-chloro-N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzamide
PubChem CID166514379
Molecular FormulaC22H29ClFN5O3
Molecular Weight465.96 g/mol
Exact Mass465.19
IUPAC NameN-chloro-N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzamide
SMILESO=C1CCC(N(Cl)C(=O)c2cccc(N3CCC(CN4CCNCC4)CC3)c2F)C(=O)N1
InChIInChI=1S/C22H29ClFN5O3/c23-29(18-4-5-19(30)26-21(18)31)22(32)16-2-1-3-17(20(16)24)28-10-6-15(7-11-28)14-27-12-8-25-9-13-27/h1-3,15,18,25H,4-14H2,(H,26,30,31)
InChIKeyACODOESVNRZZNC-UHFFFAOYSA-N
XLogP1.35
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide
CID 178081983
3-[3-[4-(cyclohexylmethyl)piperazin-1-yl]-2-fluoroanilino]piperidine-2,6-dione
CID 170952320
5-[4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide
CID 176966871
N-(2,6-dioxopiperidin-3-yl)-4-fluoro-2-formyl-N-methyl-5-(4-piperidin-4-ylpiperidin-1-yl)benzamide
CID 167091351
N-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-(2-fluorophenyl)piperidin-4-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 170728597
N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-(methylamino)benzamide;4-(piperazin-1-ylmethyl)benzaldehyde
CID 170979687
3-[3-oxo-4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728014
3-[[5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyridinyl]amino]piperidine-2,6-dione
CID 177300792
2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione
CID 175660175
3-[1-methyl-7-[4-(piperidin-4-ylmethyl)piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 170433398
3-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-1,3-dioxoinden-2-yl]piperidine-2,6-dione
CID 172516805
N-(2,6-dioxopiperidin-3-yl)-N-methyl-2-(5-piperazin-1-yl-2-pyridinyl)acetamide
CID 155713621

Frequently Asked Questions

What is the IUPAC name of N-chloro-N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzamide?
The IUPAC name of N-chloro-N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzamide (CID 166514379) is N-chloro-N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzamide.
What is the SMILES notation for N-chloro-N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzamide?
The canonical SMILES for N-chloro-N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzamide is O=C1CCC(N(Cl)C(=O)c2cccc(N3CCC(CN4CCNCC4)CC3)c2F)C(=O)N1.
What is the InChIKey of N-chloro-N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzamide?
The InChIKey is ACODOESVNRZZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFN5O3/c23-29(18-4-5-19(30)26-21(18)31)22(32)16-2-1-3-17(20(16)24)28-10-6-15(7-11-28)14-27-12-8-25-9-13-27/h1-3,15,18,25H,4-14H2,(H,26,30,31).
What are the key properties of N-chloro-N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzamide?
N-chloro-N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzamide has a molecular weight of 465.96 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzamide is sourced from PubChem (CID 166514379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).