4-chloro-5-[4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one

C22H23ClF4N4O3 — CID 155128651

IUPAC4-chloro-5-[4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESO=C1CN(c2cnn(C3CCCCO3)c(=O)c2Cl)CCN1CCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C22H23ClF4N4O3/c23-20-17(12-28-31(21(20)33)19-3-1-2-10-34-19)30-9-8-29(18(32)13-30)7-6-14-4-5-15(24)11-16(14)22(25,26)27/h4-5,11-12,19H,1-3,6-10,13H2
InChIKeyMSOKUVLQMZQVBW-UHFFFAOYSA-N
MW502.90 g/mol
LogP3.64
Rot. Bonds5

About 4-chloro-5-[4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one

4-chloro-5-[4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 155128651) has the molecular formula C22H23ClF4N4O3 and a molecular weight of 502.90 g/mol. Its IUPAC name is 4-chloro-5-[4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
PubChem CID155128651
Molecular FormulaC22H23ClF4N4O3
Molecular Weight502.90 g/mol
Exact Mass502.14
IUPAC Name4-chloro-5-[4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESO=C1CN(c2cnn(C3CCCCO3)c(=O)c2Cl)CCN1CCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C22H23ClF4N4O3/c23-20-17(12-28-31(21(20)33)19-3-1-2-10-34-19)30-9-8-29(18(32)13-30)7-6-14-4-5-15(24)11-16(14)22(25,26)27/h4-5,11-12,19H,1-3,6-10,13H2
InChIKeyMSOKUVLQMZQVBW-UHFFFAOYSA-N
XLogP3.64
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.90
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one (CID 155128651) is 4-chloro-5-[4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one is O=C1CN(c2cnn(C3CCCCO3)c(=O)c2Cl)CCN1CCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-5-[4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is MSOKUVLQMZQVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF4N4O3/c23-20-17(12-28-31(21(20)33)19-3-1-2-10-34-19)30-9-8-29(18(32)13-30)7-6-14-4-5-15(24)11-16(14)22(25,26)27/h4-5,11-12,19H,1-3,6-10,13H2.
What are the key properties of 4-chloro-5-[4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
4-chloro-5-[4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 502.90 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 155128651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).