[5-(cyclohexyl-hydroxy-phenylmethyl)-1,3,4-oxadiazol-2-yl]methyl-dimethyl-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]azanium

C28H35F3N3O4+ — CID 24857658

IUPAC[5-(cyclohexyl-hydroxy-phenylmethyl)-1,3,4-oxadiazol-2-yl]methyl-dimethyl-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]azanium
SMILESC[N+](C)(CCOCc1ccc(OC(F)(F)F)cc1)Cc1nnc(C(O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C28H35F3N3O4/c1-34(2,17-18-36-20-21-13-15-24(16-14-21)38-28(29,30)31)19-25-32-33-26(37-25)27(35,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3,5-6,9-10,13-16,23,35H,4,7-8,11-12,17-20H2,1-2H3/q+1
InChIKeyXVDYATUTGBFRSL-UHFFFAOYSA-N
MW534.60 g/mol
LogP5.58
Rot. Bonds11

About [5-(cyclohexyl-hydroxy-phenylmethyl)-1,3,4-oxadiazol-2-yl]methyl-dimethyl-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]azanium

[5-(cyclohexyl-hydroxy-phenylmethyl)-1,3,4-oxadiazol-2-yl]methyl-dimethyl-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]azanium (PubChem CID 24857658) has the molecular formula C28H35F3N3O4+ and a molecular weight of 534.60 g/mol. Its IUPAC name is [5-(cyclohexyl-hydroxy-phenylmethyl)-1,3,4-oxadiazol-2-yl]methyl-dimethyl-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]azanium.

Molecular Properties

Compound Name[5-(cyclohexyl-hydroxy-phenylmethyl)-1,3,4-oxadiazol-2-yl]methyl-dimethyl-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]azanium
PubChem CID24857658
Molecular FormulaC28H35F3N3O4+
Molecular Weight534.60 g/mol
Exact Mass534.26
IUPAC Name[5-(cyclohexyl-hydroxy-phenylmethyl)-1,3,4-oxadiazol-2-yl]methyl-dimethyl-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]azanium
SMILESC[N+](C)(CCOCc1ccc(OC(F)(F)F)cc1)Cc1nnc(C(O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C28H35F3N3O4/c1-34(2,17-18-36-20-21-13-15-24(16-14-21)38-28(29,30)31)19-25-32-33-26(37-25)27(35,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3,5-6,9-10,13-16,23,35H,4,7-8,11-12,17-20H2,1-2H3/q+1
InChIKeyXVDYATUTGBFRSL-UHFFFAOYSA-N
XLogP5.58
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(cyclohexyl-hydroxy-phenylmethyl)-1,3,4-oxadiazol-2-yl]methyl-dimethyl-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]azanium?
The IUPAC name of [5-(cyclohexyl-hydroxy-phenylmethyl)-1,3,4-oxadiazol-2-yl]methyl-dimethyl-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]azanium (CID 24857658) is [5-(cyclohexyl-hydroxy-phenylmethyl)-1,3,4-oxadiazol-2-yl]methyl-dimethyl-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]azanium.
What is the SMILES notation for [5-(cyclohexyl-hydroxy-phenylmethyl)-1,3,4-oxadiazol-2-yl]methyl-dimethyl-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]azanium?
The canonical SMILES for [5-(cyclohexyl-hydroxy-phenylmethyl)-1,3,4-oxadiazol-2-yl]methyl-dimethyl-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]azanium is C[N+](C)(CCOCc1ccc(OC(F)(F)F)cc1)Cc1nnc(C(O)(c2ccccc2)C2CCCCC2)o1.
What is the InChIKey of [5-(cyclohexyl-hydroxy-phenylmethyl)-1,3,4-oxadiazol-2-yl]methyl-dimethyl-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]azanium?
The InChIKey is XVDYATUTGBFRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N3O4/c1-34(2,17-18-36-20-21-13-15-24(16-14-21)38-28(29,30)31)19-25-32-33-26(37-25)27(35,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3,5-6,9-10,13-16,23,35H,4,7-8,11-12,17-20H2,1-2H3/q+1.
What are the key properties of [5-(cyclohexyl-hydroxy-phenylmethyl)-1,3,4-oxadiazol-2-yl]methyl-dimethyl-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]azanium?
[5-(cyclohexyl-hydroxy-phenylmethyl)-1,3,4-oxadiazol-2-yl]methyl-dimethyl-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]azanium has a molecular weight of 534.60 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclohexyl-hydroxy-phenylmethyl)-1,3,4-oxadiazol-2-yl]methyl-dimethyl-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]azanium is sourced from PubChem (CID 24857658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).