4-cyclohexyl-6-(3,3-difluorocyclobutyl)oxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene

C28H29F6N3O2 — CID 177327654

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

4-cyclohexyl-6-(3,3-difluorocyclobutyl)oxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene (PubChem CID 177327654) has the molecular formula C28H29F6N3O2 and a molecular weight of 553.55 g/mol. Its IUPAC name is 4-cyclohexyl-6-(3,3-difluorocyclobutyl)oxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene.

Molecular Properties

• Compound Name: 4-cyclohexyl-6-(3,3-difluorocyclobutyl)oxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
• PubChem CID: 177327654
• Molecular Formula: C28H29F6N3O2
• Molecular Weight: 553.55 g/mol
• Exact Mass: 553.22
• IUPAC Name: 4-cyclohexyl-6-(3,3-difluorocyclobutyl)oxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
• SMILES: Cc1cccc(F)c1.O=c1c(C2CCCCC2)cc(OC2CC(F)(F)C2)nn1Cc1ncccc1C(F)(F)F
• InChI: InChI=1S/C21H22F5N3O2.C7H7F/c22-20(23)10-14(11-20)31-18-9-15(13-5-2-1-3-6-13)19(30)29(28-18)12-17-16(21(24,25)26)7-4-8-27-17;1-6-3-2-4-7(8)5-6/h4,7-9,13-14H,1-3,5-6,10-12H2;2-5H,1H3
• InChIKey: LESMDWRMMIDBCA-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.55
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-6-(3,3-difluorocyclobutyl)oxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?

The IUPAC name of 4-cyclohexyl-6-(3,3-difluorocyclobutyl)oxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene (CID 177327654) is 4-cyclohexyl-6-(3,3-difluorocyclobutyl)oxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene.

What is the SMILES notation for 4-cyclohexyl-6-(3,3-difluorocyclobutyl)oxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?

The canonical SMILES for 4-cyclohexyl-6-(3,3-difluorocyclobutyl)oxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene is Cc1cccc(F)c1.O=c1c(C2CCCCC2)cc(OC2CC(F)(F)C2)nn1Cc1ncccc1C(F)(F)F.

What is the InChIKey of 4-cyclohexyl-6-(3,3-difluorocyclobutyl)oxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?

The InChIKey is LESMDWRMMIDBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F5N3O2.C7H7F/c22-20(23)10-14(11-20)31-18-9-15(13-5-2-1-3-6-13)19(30)29(28-18)12-17-16(21(24,25)26)7-4-8-27-17;1-6-3-2-4-7(8)5-6/h4,7-9,13-14H,1-3,5-6,10-12H2;2-5H,1H3.

What are the key properties of 4-cyclohexyl-6-(3,3-difluorocyclobutyl)oxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?

4-cyclohexyl-6-(3,3-difluorocyclobutyl)oxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene has a molecular weight of 553.55 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexyl-6-(3,3-difluorocyclobutyl)oxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene is sourced from PubChem (CID 177327654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).