4-cyclohexyl-6-(1-methyltriazol-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene

C27H28F4N6O — CID 177327731

IUPAC4-cyclohexyl-6-(1-methyltriazol-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
SMILESCc1cccc(F)c1.Cn1cc(-c2cc(C3CCCCC3)c(=O)n(Cc3ncccc3C(F)(F)F)n2)nn1
InChIInChI=1S/C20H21F3N6O.C7H7F/c1-28-11-18(25-27-28)16-10-14(13-6-3-2-4-7-13)19(30)29(26-16)12-17-15(20(21,22)23)8-5-9-24-17;1-6-3-2-4-7(8)5-6/h5,8-11,13H,2-4,6-7,12H2,1H3;2-5H,1H3
InChIKeyHMFGEFNNESTNHY-UHFFFAOYSA-N
MW528.55 g/mol
LogP5.68
Rot. Bonds4

About 4-cyclohexyl-6-(1-methyltriazol-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene

4-cyclohexyl-6-(1-methyltriazol-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene (PubChem CID 177327731) has the molecular formula C27H28F4N6O and a molecular weight of 528.55 g/mol. Its IUPAC name is 4-cyclohexyl-6-(1-methyltriazol-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene.

Molecular Properties

Compound Name4-cyclohexyl-6-(1-methyltriazol-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
PubChem CID177327731
Molecular FormulaC27H28F4N6O
Molecular Weight528.55 g/mol
Exact Mass528.23
IUPAC Name4-cyclohexyl-6-(1-methyltriazol-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
SMILESCc1cccc(F)c1.Cn1cc(-c2cc(C3CCCCC3)c(=O)n(Cc3ncccc3C(F)(F)F)n2)nn1
InChIInChI=1S/C20H21F3N6O.C7H7F/c1-28-11-18(25-27-28)16-10-14(13-6-3-2-4-7-13)19(30)29(26-16)12-17-15(20(21,22)23)8-5-9-24-17;1-6-3-2-4-7(8)5-6/h5,8-11,13H,2-4,6-7,12H2,1H3;2-5H,1H3
InChIKeyHMFGEFNNESTNHY-UHFFFAOYSA-N
XLogP5.68
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-cyclohexyl-6-(6-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
CID 177328171
4-cyclohexyl-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
CID 177328196
4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
CID 177327858
4-cyclohexyl-6-(5-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
CID 177328057
4-cyclohexyl-6-[3-(difluoromethyl)-1-ethylpyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
CID 177327970
4-cyclohexyl-6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
CID 177327536
4-cyclohexyl-6-[4-(difluoromethyl)-5-methyl-1,2-oxazol-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
CID 177328277
4-cyclohexyl-6-(3,3-difluorocyclobutyl)oxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
CID 177327654
4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327859
4-cyclohexyl-6-(5-ethylpyrazin-2-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327847
4-cyclohexyl-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327720
4-cyclohexyl-6-(2-ethyl-5-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177328048

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-6-(1-methyltriazol-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?
The IUPAC name of 4-cyclohexyl-6-(1-methyltriazol-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene (CID 177327731) is 4-cyclohexyl-6-(1-methyltriazol-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene.
What is the SMILES notation for 4-cyclohexyl-6-(1-methyltriazol-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?
The canonical SMILES for 4-cyclohexyl-6-(1-methyltriazol-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene is Cc1cccc(F)c1.Cn1cc(-c2cc(C3CCCCC3)c(=O)n(Cc3ncccc3C(F)(F)F)n2)nn1.
What is the InChIKey of 4-cyclohexyl-6-(1-methyltriazol-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?
The InChIKey is HMFGEFNNESTNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O.C7H7F/c1-28-11-18(25-27-28)16-10-14(13-6-3-2-4-7-13)19(30)29(26-16)12-17-15(20(21,22)23)8-5-9-24-17;1-6-3-2-4-7(8)5-6/h5,8-11,13H,2-4,6-7,12H2,1H3;2-5H,1H3.
What are the key properties of 4-cyclohexyl-6-(1-methyltriazol-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?
4-cyclohexyl-6-(1-methyltriazol-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene has a molecular weight of 528.55 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-6-(1-methyltriazol-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene is sourced from PubChem (CID 177327731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).