1-[4-[[5-[(2,6-difluorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;methane

C25H36F2N4O3 — CID 161240894

IUPAC1-[4-[[5-[(2,6-difluorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;methane
SMILESC.C.Cc1cc(C)n(CC(=O)N2CCC(CC3=NOC(COc4c(F)cccc4F)C3)CC2)n1
InChIInChI=1S/C23H28F2N4O3.2CH4/c1-15-10-16(2)29(26-15)13-22(30)28-8-6-17(7-9-28)11-18-12-19(32-27-18)14-31-23-20(24)4-3-5-21(23)25;;/h3-5,10,17,19H,6-9,11-14H2,1-2H3;2*1H4
InChIKeyUZZGNVRSHJOGCC-UHFFFAOYSA-N
MW478.58 g/mol
LogP4.90
Rot. Bonds7

About 1-[4-[[5-[(2,6-difluorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;methane

1-[4-[[5-[(2,6-difluorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;methane (PubChem CID 161240894) has the molecular formula C25H36F2N4O3 and a molecular weight of 478.58 g/mol. Its IUPAC name is 1-[4-[[5-[(2,6-difluorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;methane.

Molecular Properties

Compound Name1-[4-[[5-[(2,6-difluorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;methane
PubChem CID161240894
Molecular FormulaC25H36F2N4O3
Molecular Weight478.58 g/mol
Exact Mass478.28
IUPAC Name1-[4-[[5-[(2,6-difluorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;methane
SMILESC.C.Cc1cc(C)n(CC(=O)N2CCC(CC3=NOC(COc4c(F)cccc4F)C3)CC2)n1
InChIInChI=1S/C23H28F2N4O3.2CH4/c1-15-10-16(2)29(26-15)13-22(30)28-8-6-17(7-9-28)11-18-12-19(32-27-18)14-31-23-20(24)4-3-5-21(23)25;;/h3-5,10,17,19H,6-9,11-14H2,1-2H3;2*1H4
InChIKeyUZZGNVRSHJOGCC-UHFFFAOYSA-N
XLogP4.90
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[5-[(2,6-difluorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;methane with MolForge

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Related Compounds

(5R)-3-(2,6-difluorophenyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole
CID 171679289
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 90495178
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 56724052
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 63594626
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 90495002
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-(3-fluoropiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone
CID 59564661
1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-N-methylpyrrolidine-3-carboxamide
CID 110246529
N-[5-chloro-2-[1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]phenyl]benzamide
CID 59548769
2-(3,4-difluorophenoxy)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 71929445
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 90494958
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 27009750
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 90494955

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[(2,6-difluorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;methane?
The IUPAC name of 1-[4-[[5-[(2,6-difluorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;methane (CID 161240894) is 1-[4-[[5-[(2,6-difluorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;methane.
What is the SMILES notation for 1-[4-[[5-[(2,6-difluorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;methane?
The canonical SMILES for 1-[4-[[5-[(2,6-difluorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;methane is C.C.Cc1cc(C)n(CC(=O)N2CCC(CC3=NOC(COc4c(F)cccc4F)C3)CC2)n1.
What is the InChIKey of 1-[4-[[5-[(2,6-difluorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;methane?
The InChIKey is UZZGNVRSHJOGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O3.2CH4/c1-15-10-16(2)29(26-15)13-22(30)28-8-6-17(7-9-28)11-18-12-19(32-27-18)14-31-23-20(24)4-3-5-21(23)25;;/h3-5,10,17,19H,6-9,11-14H2,1-2H3;2*1H4.
What are the key properties of 1-[4-[[5-[(2,6-difluorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;methane?
1-[4-[[5-[(2,6-difluorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;methane has a molecular weight of 478.58 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[(2,6-difluorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;methane is sourced from PubChem (CID 161240894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).