N-[2-[4-[1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide

C25H27FN4O5 — CID 44962409

IUPACN-[2-[4-[1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCN1CCN(C(=O)C2CC(=O)N(c3cccc(F)c3)C2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H27FN4O5/c26-19-2-1-3-20(14-19)30-15-18(13-23(30)31)25(33)29-10-8-28(9-11-29)7-6-27-24(32)17-4-5-21-22(12-17)35-16-34-21/h1-5,12,14,18H,6-11,13,15-16H2,(H,27,32)
InChIKeyCLBVDLMZRJQEMC-UHFFFAOYSA-N
MW482.51 g/mol
LogP1.48
Rot. Bonds6

About N-[2-[4-[1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[4-[1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 44962409) has the molecular formula C25H27FN4O5 and a molecular weight of 482.51 g/mol. Its IUPAC name is N-[2-[4-[1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID44962409
Molecular FormulaC25H27FN4O5
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC NameN-[2-[4-[1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCN1CCN(C(=O)C2CC(=O)N(c3cccc(F)c3)C2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H27FN4O5/c26-19-2-1-3-20(14-19)30-15-18(13-23(30)31)25(33)29-10-8-28(9-11-29)7-6-27-24(32)17-4-5-21-22(12-17)35-16-34-21/h1-5,12,14,18H,6-11,13,15-16H2,(H,27,32)
InChIKeyCLBVDLMZRJQEMC-UHFFFAOYSA-N
XLogP1.48
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 44962564
(3S)-N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 29134857
N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 42266252
1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528
(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 51935339
(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857788
(4R)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857784
1-(1,3-benzodioxol-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 43060095
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 113190158
1-(3-fluorophenyl)-4-[4-(3-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 113190156
N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride
CID 139726497
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 42224330

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[4-[1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 44962409) is N-[2-[4-[1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[4-[1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[4-[1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCCN1CCN(C(=O)C2CC(=O)N(c3cccc(F)c3)C2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[4-[1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is CLBVDLMZRJQEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O5/c26-19-2-1-3-20(14-19)30-15-18(13-23(30)31)25(33)29-10-8-28(9-11-29)7-6-27-24(32)17-4-5-21-22(12-17)35-16-34-21/h1-5,12,14,18H,6-11,13,15-16H2,(H,27,32).
What are the key properties of N-[2-[4-[1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[4-[1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 482.51 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 44962409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).