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

C22H30FN5O3 — CID 178081983

IUPAC3-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(CC3CCNCC3)CC2)c(C2CCC(=O)NC2=O)c1F
InChIInChI=1S/C22H30FN5O3/c23-20-16(21(24)30)1-3-17(19(20)15-2-4-18(29)26-22(15)31)28-11-9-27(10-12-28)13-14-5-7-25-8-6-14/h1,3,14-15,25H,2,4-13H2,(H2,24,30)(H,26,29,31)
InChIKeyFXXFPWUMEYWRNS-UHFFFAOYSA-N
MW431.51 g/mol
LogP0.57
Rot. Bonds5

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

3-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide (PubChem CID 178081983) has the molecular formula C22H30FN5O3 and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide.

Molecular Properties

Compound Name3-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide
PubChem CID178081983
Molecular FormulaC22H30FN5O3
Molecular Weight431.51 g/mol
Exact Mass431.23
IUPAC Name3-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(CC3CCNCC3)CC2)c(C2CCC(=O)NC2=O)c1F
InChIInChI=1S/C22H30FN5O3/c23-20-16(21(24)30)1-3-17(19(20)15-2-4-18(29)26-22(15)31)28-11-9-27(10-12-28)13-14-5-7-25-8-6-14/h1,3,14-15,25H,2,4-13H2,(H2,24,30)(H,26,29,31)
InChIKeyFXXFPWUMEYWRNS-UHFFFAOYSA-N
XLogP0.57
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-4-pyridinyl]piperidine-2,6-dione
CID 166113557
3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 171598542
3-[1-methyl-7-[4-(piperidin-4-ylmethyl)piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 170433398
1-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]ethanone
CID 120847538
3-[[5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyridinyl]amino]piperidine-2,6-dione
CID 177300792
5-[(2,6-dioxopiperidin-3-yl)amino]-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzonitrile
CID 177301092
tert-butyl 4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177363904
N-chloro-N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzamide
CID 166514379
3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 171598924
3-[4-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]piperidine-2,6-dione
CID 166066223
4-amino-3-[4-(cyclopropylmethyl)piperazin-1-yl]benzamide
CID 63356184

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide?
The IUPAC name of 3-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide (CID 178081983) is 3-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide.
What is the SMILES notation for 3-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide?
The canonical SMILES for 3-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide is NC(=O)c1ccc(N2CCN(CC3CCNCC3)CC2)c(C2CCC(=O)NC2=O)c1F.
What is the InChIKey of 3-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide?
The InChIKey is FXXFPWUMEYWRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O3/c23-20-16(21(24)30)1-3-17(19(20)15-2-4-18(29)26-22(15)31)28-11-9-27(10-12-28)13-14-5-7-25-8-6-14/h1,3,14-15,25H,2,4-13H2,(H2,24,30)(H,26,29,31).
What are the key properties of 3-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide?
3-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide has a molecular weight of 431.51 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 178081983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).