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

C27H23F8N5O2 — CID 177327886

IUPAC4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;trifluoromethylbenzene
SMILESFC(F)(F)c1ccccc1.O=c1c(C2CCCCC2)cc(-c2nnc(C(F)F)o2)nn1Cc1ncccc1C(F)(F)F
InChIInChI=1S/C20H18F5N5O2.C7H5F3/c21-16(22)18-28-27-17(32-18)14-9-12(11-5-2-1-3-6-11)19(31)30(29-14)10-15-13(20(23,24)25)7-4-8-26-15;8-7(9,10)6-4-2-1-3-5-6/h4,7-9,11,16H,1-3,5-6,10H2;1-5H
InChIKeyNMWHEDNMLGLPMV-UHFFFAOYSA-N
MW601.50 g/mol
LogP7.45
Rot. Bonds5

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

4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;trifluoromethylbenzene (PubChem CID 177327886) has the molecular formula C27H23F8N5O2 and a molecular weight of 601.50 g/mol. Its IUPAC name is 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;trifluoromethylbenzene.

Molecular Properties

Compound Name4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;trifluoromethylbenzene
PubChem CID177327886
Molecular FormulaC27H23F8N5O2
Molecular Weight601.50 g/mol
Exact Mass601.17
IUPAC Name4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;trifluoromethylbenzene
SMILESFC(F)(F)c1ccccc1.O=c1c(C2CCCCC2)cc(-c2nnc(C(F)F)o2)nn1Cc1ncccc1C(F)(F)F
InChIInChI=1S/C20H18F5N5O2.C7H5F3/c21-16(22)18-28-27-17(32-18)14-9-12(11-5-2-1-3-6-11)19(31)30(29-14)10-15-13(20(23,24)25)7-4-8-26-15;8-7(9,10)6-4-2-1-3-5-6/h4,7-9,11,16H,1-3,5-6,10H2;1-5H
InChIKeyNMWHEDNMLGLPMV-UHFFFAOYSA-N
XLogP7.45
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.50
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;trifluoromethylbenzene?
The IUPAC name of 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;trifluoromethylbenzene (CID 177327886) is 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;trifluoromethylbenzene.
What is the SMILES notation for 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;trifluoromethylbenzene?
The canonical SMILES for 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;trifluoromethylbenzene is FC(F)(F)c1ccccc1.O=c1c(C2CCCCC2)cc(-c2nnc(C(F)F)o2)nn1Cc1ncccc1C(F)(F)F.
What is the InChIKey of 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;trifluoromethylbenzene?
The InChIKey is NMWHEDNMLGLPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N5O2.C7H5F3/c21-16(22)18-28-27-17(32-18)14-9-12(11-5-2-1-3-6-11)19(31)30(29-14)10-15-13(20(23,24)25)7-4-8-26-15;8-7(9,10)6-4-2-1-3-5-6/h4,7-9,11,16H,1-3,5-6,10H2;1-5H.
What are the key properties of 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;trifluoromethylbenzene?
4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;trifluoromethylbenzene has a molecular weight of 601.50 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;trifluoromethylbenzene is sourced from PubChem (CID 177327886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).