4-cyclohexyl-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one

C23H22F3N3O — CID 177327676

IUPAC4-cyclohexyl-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
SMILESO=c1c(C2CCCCC2)c(-c2ccccc2)cnn1Cc1ncccc1C(F)(F)F
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)19-12-7-13-27-20(19)15-29-22(30)21(17-10-5-2-6-11-17)18(14-28-29)16-8-3-1-4-9-16/h1,3-4,7-9,12-14,17H,2,5-6,10-11,15H2
InChIKeyUGYWVNWWRPEXAQ-UHFFFAOYSA-N
MW413.44 g/mol
LogP5.42
Rot. Bonds4

About 4-cyclohexyl-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one

4-cyclohexyl-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (PubChem CID 177327676) has the molecular formula C23H22F3N3O and a molecular weight of 413.44 g/mol. Its IUPAC name is 4-cyclohexyl-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name4-cyclohexyl-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
PubChem CID177327676
Molecular FormulaC23H22F3N3O
Molecular Weight413.44 g/mol
Exact Mass413.17
IUPAC Name4-cyclohexyl-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
SMILESO=c1c(C2CCCCC2)c(-c2ccccc2)cnn1Cc1ncccc1C(F)(F)F
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)19-12-7-13-27-20(19)15-29-22(30)21(17-10-5-2-6-11-17)18(14-28-29)16-8-3-1-4-9-16/h1,3-4,7-9,12-14,17H,2,5-6,10-11,15H2
InChIKeyUGYWVNWWRPEXAQ-UHFFFAOYSA-N
XLogP5.42
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclohexyl-6-methoxy-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
CID 177327629
4-cyclohexyl-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327720
4-cyclohexyl-6-(5-ethylpyrazin-2-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327847
4-cyclohexyl-6-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177328210
2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327559
4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327859
4-cyclohexyl-6-(3,3-difluoro-2-oxopyrrolidin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177328298
4-cyclohexyl-6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
CID 177327536
6-[(Z)-1-amino-2-[amino(methyl)amino]-3,3,3-trifluoroprop-1-enyl]-4-cyclohexyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327541
4-cyclohexyl-6-[3-(difluoromethyl)pyrazol-1-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327964
4-cyclohexyl-6-(2-ethyl-5-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177328048
2-cyclohexyl-1-fluoro-3-methylbenzene;6-(3,3-difluoropropoxy)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177328173

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The IUPAC name of 4-cyclohexyl-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (CID 177327676) is 4-cyclohexyl-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one.
What is the SMILES notation for 4-cyclohexyl-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The canonical SMILES for 4-cyclohexyl-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is O=c1c(C2CCCCC2)c(-c2ccccc2)cnn1Cc1ncccc1C(F)(F)F.
What is the InChIKey of 4-cyclohexyl-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The InChIKey is UGYWVNWWRPEXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O/c24-23(25,26)19-12-7-13-27-20(19)15-29-22(30)21(17-10-5-2-6-11-17)18(14-28-29)16-8-3-1-4-9-16/h1,3-4,7-9,12-14,17H,2,5-6,10-11,15H2.
What are the key properties of 4-cyclohexyl-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
4-cyclohexyl-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one has a molecular weight of 413.44 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is sourced from PubChem (CID 177327676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).