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

C23H25ClF4N4O3 — CID 138471571

IUPAC4-chloro-5-[(2R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESCC(c1ccc(F)cc1C(F)(F)F)N1C[C@@H](C)N(c2cnn(C3CCCCO3)c(=O)c2Cl)CC1=O
InChIInChI=1S/C23H25ClF4N4O3/c1-13-11-31(14(2)16-7-6-15(25)9-17(16)23(26,27)28)19(33)12-30(13)18-10-29-32(22(34)21(18)24)20-5-3-4-8-35-20/h6-7,9-10,13-14,20H,3-5,8,11-12H2,1-2H3/t13-,14?,20?/m1/s1
InChIKeyOJZJOKJRPNVMHN-WCGZIJFHSA-N
MW516.92 g/mol
LogP4.55
Rot. Bonds4

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

4-chloro-5-[(2R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 138471571) has the molecular formula C23H25ClF4N4O3 and a molecular weight of 516.92 g/mol. Its IUPAC name is 4-chloro-5-[(2R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
PubChem CID138471571
Molecular FormulaC23H25ClF4N4O3
Molecular Weight516.92 g/mol
Exact Mass516.16
IUPAC Name4-chloro-5-[(2R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESCC(c1ccc(F)cc1C(F)(F)F)N1C[C@@H](C)N(c2cnn(C3CCCCO3)c(=O)c2Cl)CC1=O
InChIInChI=1S/C23H25ClF4N4O3/c1-13-11-31(14(2)16-7-6-15(25)9-17(16)23(26,27)28)19(33)12-30(13)18-10-29-32(22(34)21(18)24)20-5-3-4-8-35-20/h6-7,9-10,13-14,20H,3-5,8,11-12H2,1-2H3/t13-,14?,20?/m1/s1
InChIKeyOJZJOKJRPNVMHN-WCGZIJFHSA-N
XLogP4.55
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.92
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138483818
4-Chloro-2-methyl-5-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one
CID 168290802
5-[5-Chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471564
5-[5-Methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 138471637
5-[5-Chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[[2-(difluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471646
5-[5-Chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471713
5-chloro-4-[3-oxo-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138471814
5-chloro-4-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138471816
4-Chloro-5-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 138471836
5-Chloro-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one
CID 138471894
5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile
CID 138471899
4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-4,5-dihydropyridazin-3-one
CID 138471919

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one (CID 138471571) is 4-chloro-5-[(2R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one is CC(c1ccc(F)cc1C(F)(F)F)N1C[C@@H](C)N(c2cnn(C3CCCCO3)c(=O)c2Cl)CC1=O.
What is the InChIKey of 4-chloro-5-[(2R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is OJZJOKJRPNVMHN-WCGZIJFHSA-N. The full InChI is InChI=1S/C23H25ClF4N4O3/c1-13-11-31(14(2)16-7-6-15(25)9-17(16)23(26,27)28)19(33)12-30(13)18-10-29-32(22(34)21(18)24)20-5-3-4-8-35-20/h6-7,9-10,13-14,20H,3-5,8,11-12H2,1-2H3/t13-,14?,20?/m1/s1.
What are the key properties of 4-chloro-5-[(2R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
4-chloro-5-[(2R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 516.92 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 138471571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).