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

C22H24ClF3N4O3 — CID 138471836

IUPAC4-chloro-5-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESCc1cc(C(F)(F)F)ccc1CN1CCN(c2cnn(C3CCCCO3)c(=O)c2Cl)CC1=O
InChIInChI=1S/C22H24ClF3N4O3/c1-14-10-16(22(24,25)26)6-5-15(14)12-29-8-7-28(13-18(29)31)17-11-27-30(21(32)20(17)23)19-4-2-3-9-33-19/h5-6,10-11,19H,2-4,7-9,12-13H2,1H3
InChIKeyBLMSIMHQDOKJHZ-UHFFFAOYSA-N
MW484.91 g/mol
LogP3.77
Rot. Bonds4

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

4-chloro-5-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 138471836) has the molecular formula C22H24ClF3N4O3 and a molecular weight of 484.91 g/mol. Its IUPAC name is 4-chloro-5-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
PubChem CID138471836
Molecular FormulaC22H24ClF3N4O3
Molecular Weight484.91 g/mol
Exact Mass484.15
IUPAC Name4-chloro-5-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESCc1cc(C(F)(F)F)ccc1CN1CCN(c2cnn(C3CCCCO3)c(=O)c2Cl)CC1=O
InChIInChI=1S/C22H24ClF3N4O3/c1-14-10-16(22(24,25)26)6-5-15(14)12-29-8-7-28(13-18(29)31)17-11-27-30(21(32)20(17)23)19-4-2-3-9-33-19/h5-6,10-11,19H,2-4,7-9,12-13H2,1H3
InChIKeyBLMSIMHQDOKJHZ-UHFFFAOYSA-N
XLogP3.77
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.91
LogP ≤ 53.77
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-methyl-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one (CID 138471836) is 4-chloro-5-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one is Cc1cc(C(F)(F)F)ccc1CN1CCN(c2cnn(C3CCCCO3)c(=O)c2Cl)CC1=O.
What is the InChIKey of 4-chloro-5-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is BLMSIMHQDOKJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O3/c1-14-10-16(22(24,25)26)6-5-15(14)12-29-8-7-28(13-18(29)31)17-11-27-30(21(32)20(17)23)19-4-2-3-9-33-19/h5-6,10-11,19H,2-4,7-9,12-13H2,1H3.
What are the key properties of 4-chloro-5-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
4-chloro-5-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 484.91 g/mol, XLogP of 3.77, 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-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 138471836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).