3-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

C19H25ClFN3O3 — CID 91925724

IUPAC3-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)C1=O
InChIInChI=1S/C19H25ClFN3O3/c1-27-12-11-24-6-5-17(19(24)26)22-7-9-23(10-8-22)18(25)13-14-15(20)3-2-4-16(14)21/h2-4,17H,5-13H2,1H3
InChIKeyYVVOWYUUALHJHC-UHFFFAOYSA-N
MW397.88 g/mol
LogP1.41
Rot. Bonds6

About 3-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

3-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 91925724) has the molecular formula C19H25ClFN3O3 and a molecular weight of 397.88 g/mol. Its IUPAC name is 3-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID91925724
Molecular FormulaC19H25ClFN3O3
Molecular Weight397.88 g/mol
Exact Mass397.16
IUPAC Name3-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)C1=O
InChIInChI=1S/C19H25ClFN3O3/c1-27-12-11-24-6-5-17(19(24)26)22-7-9-23(10-8-22)18(25)13-14-15(20)3-2-4-16(14)21/h2-4,17H,5-13H2,1H3
InChIKeyYVVOWYUUALHJHC-UHFFFAOYSA-N
XLogP1.41
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (CID 91925724) is 3-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1CCC(N2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)C1=O.
What is the InChIKey of 3-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is YVVOWYUUALHJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFN3O3/c1-27-12-11-24-6-5-17(19(24)26)22-7-9-23(10-8-22)18(25)13-14-15(20)3-2-4-16(14)21/h2-4,17H,5-13H2,1H3.
What are the key properties of 3-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
3-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 397.88 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 91925724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).