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

C22H23ClF4N4O3 — CID 138472000

IUPAC4-chloro-5-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESCC(c1ccc(F)cc1C(F)(F)F)N1CCN(c2cnn(C3CCCCO3)c(=O)c2Cl)CC1=O
InChIInChI=1S/C22H23ClF4N4O3/c1-13(15-6-5-14(24)10-16(15)22(25,26)27)30-8-7-29(12-18(30)32)17-11-28-31(21(33)20(17)23)19-4-2-3-9-34-19/h5-6,10-11,13,19H,2-4,7-9,12H2,1H3
InChIKeyCFPXOSZITYRCQR-UHFFFAOYSA-N
MW502.90 g/mol
LogP4.16
Rot. Bonds4

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

4-chloro-5-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 138472000) has the molecular formula C22H23ClF4N4O3 and a molecular weight of 502.90 g/mol. Its IUPAC name is 4-chloro-5-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
PubChem CID138472000
Molecular FormulaC22H23ClF4N4O3
Molecular Weight502.90 g/mol
Exact Mass502.14
IUPAC Name4-chloro-5-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESCC(c1ccc(F)cc1C(F)(F)F)N1CCN(c2cnn(C3CCCCO3)c(=O)c2Cl)CC1=O
InChIInChI=1S/C22H23ClF4N4O3/c1-13(15-6-5-14(24)10-16(15)22(25,26)27)30-8-7-29(12-18(30)32)17-11-28-31(21(33)20(17)23)19-4-2-3-9-34-19/h5-6,10-11,13,19H,2-4,7-9,12H2,1H3
InChIKeyCFPXOSZITYRCQR-UHFFFAOYSA-N
XLogP4.16
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.90
LogP ≤ 54.16
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-[1-[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-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one (CID 138472000) is 4-chloro-5-[4-[1-[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-[1-[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-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one is CC(c1ccc(F)cc1C(F)(F)F)N1CCN(c2cnn(C3CCCCO3)c(=O)c2Cl)CC1=O.
What is the InChIKey of 4-chloro-5-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is CFPXOSZITYRCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF4N4O3/c1-13(15-6-5-14(24)10-16(15)22(25,26)27)30-8-7-29(12-18(30)32)17-11-28-31(21(33)20(17)23)19-4-2-3-9-34-19/h5-6,10-11,13,19H,2-4,7-9,12H2,1H3.
What are the key properties of 4-chloro-5-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
4-chloro-5-[4-[1-[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 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 138472000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).