N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide

C15H16ClFN2O3 — CID 47071121

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
SMILESCC(NC(=O)CCN1C(=O)CCC1=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H16ClFN2O3/c1-9(10-2-3-12(17)11(16)8-10)18-13(20)6-7-19-14(21)4-5-15(19)22/h2-3,8-9H,4-7H2,1H3,(H,18,20)
InChIKeySAKZJTSPXOMPNI-UHFFFAOYSA-N
MW326.75 g/mol
LogP2.20
Rot. Bonds5

About N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide

N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide (PubChem CID 47071121) has the molecular formula C15H16ClFN2O3 and a molecular weight of 326.75 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
PubChem CID47071121
Molecular FormulaC15H16ClFN2O3
Molecular Weight326.75 g/mol
Exact Mass326.08
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
SMILESCC(NC(=O)CCN1C(=O)CCC1=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H16ClFN2O3/c1-9(10-2-3-12(17)11(16)8-10)18-13(20)6-7-19-14(21)4-5-15(19)22/h2-3,8-9H,4-7H2,1H3,(H,18,20)
InChIKeySAKZJTSPXOMPNI-UHFFFAOYSA-N
XLogP2.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.75
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 55427580
N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 51729577
1-(3-chloro-4-fluorophenyl)ethylurea
CID 121418014
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide
CID 8751728
3-(2,5-dioxopyrrolidin-1-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 18112952
methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate
CID 43139693
N-[1-(3,4-difluorophenyl)ethyl]butanamide
CID 60630405
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-piperidin-3-ylbutanamide
CID 119745659
methyl 2-[1-(3-chloro-4-fluorophenyl)ethylamino]acetate
CID 43200173
4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 124626621
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 136558217
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 9396885

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide (CID 47071121) is N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide is CC(NC(=O)CCN1C(=O)CCC1=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide?
The InChIKey is SAKZJTSPXOMPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O3/c1-9(10-2-3-12(17)11(16)8-10)18-13(20)6-7-19-14(21)4-5-15(19)22/h2-3,8-9H,4-7H2,1H3,(H,18,20).
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide?
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide has a molecular weight of 326.75 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide is sourced from PubChem (CID 47071121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).