2-chloro-N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-6-fluorobenzamide

C20H17ClFN3O4 — CID 108540343

IUPAC2-chloro-N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-6-fluorobenzamide
SMILESCC(C(=O)NCCNC(=O)c1c(F)cccc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17ClFN3O4/c1-11(25-19(28)12-5-2-3-6-13(12)20(25)29)17(26)23-9-10-24-18(27)16-14(21)7-4-8-15(16)22/h2-8,11H,9-10H2,1H3,(H,23,26)(H,24,27)
InChIKeyBYQLRNWNFDHCDI-UHFFFAOYSA-N
MW417.82 g/mol
LogP2.01
Rot. Bonds6

About 2-chloro-N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-6-fluorobenzamide

2-chloro-N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-6-fluorobenzamide (PubChem CID 108540343) has the molecular formula C20H17ClFN3O4 and a molecular weight of 417.82 g/mol. Its IUPAC name is 2-chloro-N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-6-fluorobenzamide
PubChem CID108540343
Molecular FormulaC20H17ClFN3O4
Molecular Weight417.82 g/mol
Exact Mass417.09
IUPAC Name2-chloro-N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-6-fluorobenzamide
SMILESCC(C(=O)NCCNC(=O)c1c(F)cccc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17ClFN3O4/c1-11(25-19(28)12-5-2-3-6-13(12)20(25)29)17(26)23-9-10-24-18(27)16-14(21)7-4-8-15(16)22/h2-8,11H,9-10H2,1H3,(H,23,26)(H,24,27)
InChIKeyBYQLRNWNFDHCDI-UHFFFAOYSA-N
XLogP2.01
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-2,4-difluorobenzamide
CID 108571861
2-chloro-N-[2-[(2,2-dichloroacetyl)amino]ethyl]-6-fluorobenzamide
CID 108575168
(2R)-N-[(2-chlorophenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 2495850
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-4-methylbenzamide
CID 108537941
2-chloro-6-fluoro-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119503921
4-(dimethylamino)-N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]benzamide
CID 108540337
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methoxybenzamide
CID 108539201
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxyacetyl)amino]ethyl]propanamide
CID 108540329
4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 80538290
N-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]-2,6-dimethoxybenzamide
CID 108538805
N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 19165323
N-(2-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3109173

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-6-fluorobenzamide (CID 108540343) is 2-chloro-N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-6-fluorobenzamide is CC(C(=O)NCCNC(=O)c1c(F)cccc1Cl)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-chloro-N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-6-fluorobenzamide?
The InChIKey is BYQLRNWNFDHCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O4/c1-11(25-19(28)12-5-2-3-6-13(12)20(25)29)17(26)23-9-10-24-18(27)16-14(21)7-4-8-15(16)22/h2-8,11H,9-10H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 2-chloro-N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-6-fluorobenzamide?
2-chloro-N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-6-fluorobenzamide has a molecular weight of 417.82 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-6-fluorobenzamide is sourced from PubChem (CID 108540343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).