1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C18H18F3N3O3 — CID 90639254

IUPAC1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCOc1ccc(OC2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)C2)nn1
InChIInChI=1S/C18H18F3N3O3/c1-26-15-6-7-16(23-22-15)27-14-8-9-24(11-14)17(25)10-12-2-4-13(5-3-12)18(19,20)21/h2-7,14H,8-11H2,1H3
InChIKeyAPCACAGMPMIIOV-UHFFFAOYSA-N
MW381.35 g/mol
LogP2.73
Rot. Bonds5

About 1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 90639254) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID90639254
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCOc1ccc(OC2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)C2)nn1
InChIInChI=1S/C18H18F3N3O3/c1-26-15-6-7-16(23-22-15)27-14-8-9-24(11-14)17(25)10-12-2-4-13(5-3-12)18(19,20)21/h2-7,14H,8-11H2,1H3
InChIKeyAPCACAGMPMIIOV-UHFFFAOYSA-N
XLogP2.73
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]ethanone
CID 90639141
1-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 129417053
1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 90639595
2-(2-fluorophenyl)-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]ethanone
CID 91627502
3-chloro-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]propan-1-one
CID 90639063
3-cyclopentyl-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]propan-1-one
CID 90639054
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636665
[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 90638686
6-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyran-2-one
CID 90628781
2-(4-methoxyphenyl)-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone
CID 75367643
2-(4-methoxyphenyl)-1-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]ethanone
CID 129416498
1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 90639739

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 90639254) is 1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is COc1ccc(OC2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)C2)nn1.
What is the InChIKey of 1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is APCACAGMPMIIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-26-15-6-7-16(23-22-15)27-14-8-9-24(11-14)17(25)10-12-2-4-13(5-3-12)18(19,20)21/h2-7,14H,8-11H2,1H3.
What are the key properties of 1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 381.35 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 90639254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).