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

C27H25F6N5O3 — CID 177327574

IUPAC4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
SMILESCc1cccc(F)c1.O=c1c(C2CCCCC2)cc(-c2nnc(C(F)F)o2)nn1Cc1ncccc1OC(F)(F)F
InChIInChI=1S/C20H18F5N5O3.C7H7F/c21-16(22)18-28-27-17(32-18)13-9-12(11-5-2-1-3-6-11)19(31)30(29-13)10-14-15(7-4-8-26-14)33-20(23,24)25;1-6-3-2-4-7(8)5-6/h4,7-9,11,16H,1-3,5-6,10H2;2-5H,1H3
InChIKeyFXYXXBMXXRRHNN-UHFFFAOYSA-N
MW581.52 g/mol
LogP6.75
Rot. Bonds6

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

4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene (PubChem CID 177327574) has the molecular formula C27H25F6N5O3 and a molecular weight of 581.52 g/mol. Its IUPAC name is 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene.

Molecular Properties

Compound Name4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
PubChem CID177327574
Molecular FormulaC27H25F6N5O3
Molecular Weight581.52 g/mol
Exact Mass581.19
IUPAC Name4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
SMILESCc1cccc(F)c1.O=c1c(C2CCCCC2)cc(-c2nnc(C(F)F)o2)nn1Cc1ncccc1OC(F)(F)F
InChIInChI=1S/C20H18F5N5O3.C7H7F/c21-16(22)18-28-27-17(32-18)13-9-12(11-5-2-1-3-6-11)19(31)30(29-13)10-14-15(7-4-8-26-14)33-20(23,24)25;1-6-3-2-4-7(8)5-6/h4,7-9,11,16H,1-3,5-6,10H2;2-5H,1H3
InChIKeyFXYXXBMXXRRHNN-UHFFFAOYSA-N
XLogP6.75
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.52
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?
The IUPAC name of 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene (CID 177327574) is 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene.
What is the SMILES notation for 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?
The canonical SMILES for 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene is Cc1cccc(F)c1.O=c1c(C2CCCCC2)cc(-c2nnc(C(F)F)o2)nn1Cc1ncccc1OC(F)(F)F.
What is the InChIKey of 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?
The InChIKey is FXYXXBMXXRRHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N5O3.C7H7F/c21-16(22)18-28-27-17(32-18)13-9-12(11-5-2-1-3-6-11)19(31)30(29-13)10-14-15(7-4-8-26-14)33-20(23,24)25;1-6-3-2-4-7(8)5-6/h4,7-9,11,16H,1-3,5-6,10H2;2-5H,1H3.
What are the key properties of 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?
4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene has a molecular weight of 581.52 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene is sourced from PubChem (CID 177327574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).