[3-[4-[difluoro(iodo)methyl]phenyl]-5-[3-(oxetan-3-yloxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone

C22H25F2IN4O5 — CID 146983476

IUPAC[3-[4-[difluoro(iodo)methyl]phenyl]-5-[3-(oxetan-3-yloxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CC(c2ccc(C(F)(F)I)cc2)CC(c2nc(OC3COC3)no2)C1
InChIInChI=1S/C22H25F2IN4O5/c23-22(24,25)17-3-1-14(2-4-17)15-9-16(19-26-20(27-34-19)33-18-12-32-13-18)11-29(10-15)21(30)28-5-7-31-8-6-28/h1-4,15-16,18H,5-13H2
InChIKeyAOTWASPLPJNIJD-UHFFFAOYSA-N
MW590.37 g/mol
LogP3.36
Rot. Bonds5

About [3-[4-[difluoro(iodo)methyl]phenyl]-5-[3-(oxetan-3-yloxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone

[3-[4-[difluoro(iodo)methyl]phenyl]-5-[3-(oxetan-3-yloxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 146983476) has the molecular formula C22H25F2IN4O5 and a molecular weight of 590.37 g/mol. Its IUPAC name is [3-[4-[difluoro(iodo)methyl]phenyl]-5-[3-(oxetan-3-yloxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[4-[difluoro(iodo)methyl]phenyl]-5-[3-(oxetan-3-yloxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone
PubChem CID146983476
Molecular FormulaC22H25F2IN4O5
Molecular Weight590.37 g/mol
Exact Mass590.08
IUPAC Name[3-[4-[difluoro(iodo)methyl]phenyl]-5-[3-(oxetan-3-yloxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CC(c2ccc(C(F)(F)I)cc2)CC(c2nc(OC3COC3)no2)C1
InChIInChI=1S/C22H25F2IN4O5/c23-22(24,25)17-3-1-14(2-4-17)15-9-16(19-26-20(27-34-19)33-18-12-32-13-18)11-29(10-15)21(30)28-5-7-31-8-6-28/h1-4,15-16,18H,5-13H2
InChIKeyAOTWASPLPJNIJD-UHFFFAOYSA-N
XLogP3.36
TPSA90.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

morpholin-4-yl-[3-[3-(oxetan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 58116508
[3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58116518
ethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate
CID 67084287
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 58116471
morpholin-4-yl-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 58002278
[3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002212
[3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002365
[3-(4-ethylphenyl)-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002312
[3-[3-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002685
[3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002255
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone
CID 58116477
(1,1-dihydroxy-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone
CID 66890134

Frequently Asked Questions

What is the IUPAC name of [3-[4-[difluoro(iodo)methyl]phenyl]-5-[3-(oxetan-3-yloxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[4-[difluoro(iodo)methyl]phenyl]-5-[3-(oxetan-3-yloxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone (CID 146983476) is [3-[4-[difluoro(iodo)methyl]phenyl]-5-[3-(oxetan-3-yloxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[4-[difluoro(iodo)methyl]phenyl]-5-[3-(oxetan-3-yloxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[4-[difluoro(iodo)methyl]phenyl]-5-[3-(oxetan-3-yloxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)N1CC(c2ccc(C(F)(F)I)cc2)CC(c2nc(OC3COC3)no2)C1.
What is the InChIKey of [3-[4-[difluoro(iodo)methyl]phenyl]-5-[3-(oxetan-3-yloxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is AOTWASPLPJNIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2IN4O5/c23-22(24,25)17-3-1-14(2-4-17)15-9-16(19-26-20(27-34-19)33-18-12-32-13-18)11-29(10-15)21(30)28-5-7-31-8-6-28/h1-4,15-16,18H,5-13H2.
What are the key properties of [3-[4-[difluoro(iodo)methyl]phenyl]-5-[3-(oxetan-3-yloxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone?
[3-[4-[difluoro(iodo)methyl]phenyl]-5-[3-(oxetan-3-yloxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 590.37 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[difluoro(iodo)methyl]phenyl]-5-[3-(oxetan-3-yloxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 146983476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).