4-cyclohexyl-6-[4-(difluoromethyl)-1,3-oxazol-5-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene

C28H26F6N4O2 — CID 177327647

IUPAC4-cyclohexyl-6-[4-(difluoromethyl)-1,3-oxazol-5-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
SMILESCc1cccc(F)c1.O=c1c(C2CCCCC2)cc(-c2ocnc2C(F)F)nn1Cc1ncccc1C(F)(F)F
InChIInChI=1S/C21H19F5N4O2.C7H7F/c22-19(23)17-18(32-11-28-17)15-9-13(12-5-2-1-3-6-12)20(31)30(29-15)10-16-14(21(24,25)26)7-4-8-27-16;1-6-3-2-4-7(8)5-6/h4,7-9,11-12,19H,1-3,5-6,10H2;2-5H,1H3
InChIKeyWRPJKAUDUCADRL-UHFFFAOYSA-N
MW564.53 g/mol
LogP7.48
Rot. Bonds5

About 4-cyclohexyl-6-[4-(difluoromethyl)-1,3-oxazol-5-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene

4-cyclohexyl-6-[4-(difluoromethyl)-1,3-oxazol-5-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene (PubChem CID 177327647) has the molecular formula C28H26F6N4O2 and a molecular weight of 564.53 g/mol. Its IUPAC name is 4-cyclohexyl-6-[4-(difluoromethyl)-1,3-oxazol-5-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene.

Molecular Properties

Compound Name4-cyclohexyl-6-[4-(difluoromethyl)-1,3-oxazol-5-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
PubChem CID177327647
Molecular FormulaC28H26F6N4O2
Molecular Weight564.53 g/mol
Exact Mass564.20
IUPAC Name4-cyclohexyl-6-[4-(difluoromethyl)-1,3-oxazol-5-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
SMILESCc1cccc(F)c1.O=c1c(C2CCCCC2)cc(-c2ocnc2C(F)F)nn1Cc1ncccc1C(F)(F)F
InChIInChI=1S/C21H19F5N4O2.C7H7F/c22-19(23)17-18(32-11-28-17)15-9-13(12-5-2-1-3-6-12)20(31)30(29-15)10-16-14(21(24,25)26)7-4-8-27-16;1-6-3-2-4-7(8)5-6/h4,7-9,11-12,19H,1-3,5-6,10H2;2-5H,1H3
InChIKeyWRPJKAUDUCADRL-UHFFFAOYSA-N
XLogP7.48
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.53
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-6-[4-(difluoromethyl)-1,3-oxazol-5-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?
The IUPAC name of 4-cyclohexyl-6-[4-(difluoromethyl)-1,3-oxazol-5-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene (CID 177327647) is 4-cyclohexyl-6-[4-(difluoromethyl)-1,3-oxazol-5-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene.
What is the SMILES notation for 4-cyclohexyl-6-[4-(difluoromethyl)-1,3-oxazol-5-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?
The canonical SMILES for 4-cyclohexyl-6-[4-(difluoromethyl)-1,3-oxazol-5-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene is Cc1cccc(F)c1.O=c1c(C2CCCCC2)cc(-c2ocnc2C(F)F)nn1Cc1ncccc1C(F)(F)F.
What is the InChIKey of 4-cyclohexyl-6-[4-(difluoromethyl)-1,3-oxazol-5-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?
The InChIKey is WRPJKAUDUCADRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4O2.C7H7F/c22-19(23)17-18(32-11-28-17)15-9-13(12-5-2-1-3-6-12)20(31)30(29-15)10-16-14(21(24,25)26)7-4-8-27-16;1-6-3-2-4-7(8)5-6/h4,7-9,11-12,19H,1-3,5-6,10H2;2-5H,1H3.
What are the key properties of 4-cyclohexyl-6-[4-(difluoromethyl)-1,3-oxazol-5-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?
4-cyclohexyl-6-[4-(difluoromethyl)-1,3-oxazol-5-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene has a molecular weight of 564.53 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-6-[4-(difluoromethyl)-1,3-oxazol-5-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene is sourced from PubChem (CID 177327647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).