4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[6-(trifluoromethoxy)-3-pyridinyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one

C30H25F7N4O2 — CID 177327968

IUPAC4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[6-(trifluoromethoxy)-3-pyridinyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
SMILESCc1cccc(F)c1C1CCC(c2cc(-c3ccc(OC(F)(F)F)nc3)nn(Cc3ncccc3C(F)(F)F)c2=O)CC1
InChIInChI=1S/C30H25F7N4O2/c1-17-4-2-6-23(31)27(17)19-9-7-18(8-10-19)21-14-24(20-11-12-26(39-15-20)43-30(35,36)37)40-41(28(21)42)16-25-22(29(32,33)34)5-3-13-38-25/h2-6,11-15,18-19H,7-10,16H2,1H3
InChIKeyJEQWMZLZYJGJJM-UHFFFAOYSA-N
MW606.54 g/mol
LogP7.55
Rot. Bonds6

About 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[6-(trifluoromethoxy)-3-pyridinyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one

4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[6-(trifluoromethoxy)-3-pyridinyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (PubChem CID 177327968) has the molecular formula C30H25F7N4O2 and a molecular weight of 606.54 g/mol. Its IUPAC name is 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[6-(trifluoromethoxy)-3-pyridinyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[6-(trifluoromethoxy)-3-pyridinyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
PubChem CID177327968
Molecular FormulaC30H25F7N4O2
Molecular Weight606.54 g/mol
Exact Mass606.19
IUPAC Name4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[6-(trifluoromethoxy)-3-pyridinyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
SMILESCc1cccc(F)c1C1CCC(c2cc(-c3ccc(OC(F)(F)F)nc3)nn(Cc3ncccc3C(F)(F)F)c2=O)CC1
InChIInChI=1S/C30H25F7N4O2/c1-17-4-2-6-23(31)27(17)19-9-7-18(8-10-19)21-14-24(20-11-12-26(39-15-20)43-30(35,36)37)40-41(28(21)42)16-25-22(29(32,33)34)5-3-13-38-25/h2-6,11-15,18-19H,7-10,16H2,1H3
InChIKeyJEQWMZLZYJGJJM-UHFFFAOYSA-N
XLogP7.55
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.54
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[6-(trifluoromethoxy)-3-pyridinyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The IUPAC name of 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[6-(trifluoromethoxy)-3-pyridinyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (CID 177327968) is 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[6-(trifluoromethoxy)-3-pyridinyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one.
What is the SMILES notation for 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[6-(trifluoromethoxy)-3-pyridinyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The canonical SMILES for 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[6-(trifluoromethoxy)-3-pyridinyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is Cc1cccc(F)c1C1CCC(c2cc(-c3ccc(OC(F)(F)F)nc3)nn(Cc3ncccc3C(F)(F)F)c2=O)CC1.
What is the InChIKey of 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[6-(trifluoromethoxy)-3-pyridinyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The InChIKey is JEQWMZLZYJGJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F7N4O2/c1-17-4-2-6-23(31)27(17)19-9-7-18(8-10-19)21-14-24(20-11-12-26(39-15-20)43-30(35,36)37)40-41(28(21)42)16-25-22(29(32,33)34)5-3-13-38-25/h2-6,11-15,18-19H,7-10,16H2,1H3.
What are the key properties of 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[6-(trifluoromethoxy)-3-pyridinyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[6-(trifluoromethoxy)-3-pyridinyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one has a molecular weight of 606.54 g/mol, XLogP of 7.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[6-(trifluoromethoxy)-3-pyridinyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is sourced from PubChem (CID 177327968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).