N'-[3-[[4-(2-methoxy-4-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate

C23H18F3N5O3 — CID 175956967

IUPACN'-[3-[[4-(2-methoxy-4-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILESCOc1cc(-c2ccc(C[n+]3cc(N=C([O-])Nc4cccc(C(F)(F)F)c4)on3)cc2)ccn1
InChIInChI=1S/C23H18F3N5O3/c1-33-20-11-17(9-10-27-20)16-7-5-15(6-8-16)13-31-14-21(34-30-31)29-22(32)28-19-4-2-3-18(12-19)23(24,25)26/h2-12,14H,13H2,1H3,(H-,28,29,30,32)
InChIKeyCHOKDUOOIYOPJI-UHFFFAOYSA-N
MW469.42 g/mol
LogP3.56
Rot. Bonds6

About N'-[3-[[4-(2-methoxy-4-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate

N'-[3-[[4-(2-methoxy-4-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (PubChem CID 175956967) has the molecular formula C23H18F3N5O3 and a molecular weight of 469.42 g/mol. Its IUPAC name is N'-[3-[[4-(2-methoxy-4-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-[[4-(2-methoxy-4-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
PubChem CID175956967
Molecular FormulaC23H18F3N5O3
Molecular Weight469.42 g/mol
Exact Mass469.14
IUPAC NameN'-[3-[[4-(2-methoxy-4-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILESCOc1cc(-c2ccc(C[n+]3cc(N=C([O-])Nc4cccc(C(F)(F)F)c4)on3)cc2)ccn1
InChIInChI=1S/C23H18F3N5O3/c1-33-20-11-17(9-10-27-20)16-7-5-15(6-8-16)13-31-14-21(34-30-31)29-22(32)28-19-4-2-3-18(12-19)23(24,25)26/h2-12,14H,13H2,1H3,(H-,28,29,30,32)
InChIKeyCHOKDUOOIYOPJI-UHFFFAOYSA-N
XLogP3.56
TPSA99.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N'-[3-[(4-pyridin-4-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956906
N'-[3-[[4-(4-methoxy-6-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170547092
N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
CID 175956914
N'-[3-[(3-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 176887277
N'-[3-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate
CID 177043751
N'-[3-[[5-(4-methoxy-6-methylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170599971
N'-[3-[(4-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate
CID 176887260
N'-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170546934
N'-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 3051670
N'-[3-[[4-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
CID 175956888
N'-[3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methylphenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175968095
N'-[3-[[4-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]carbamimidate
CID 176881979

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[4-(2-methoxy-4-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The IUPAC name of N'-[3-[[4-(2-methoxy-4-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (CID 175956967) is N'-[3-[[4-(2-methoxy-4-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.
What is the SMILES notation for N'-[3-[[4-(2-methoxy-4-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The canonical SMILES for N'-[3-[[4-(2-methoxy-4-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is COc1cc(-c2ccc(C[n+]3cc(N=C([O-])Nc4cccc(C(F)(F)F)c4)on3)cc2)ccn1.
What is the InChIKey of N'-[3-[[4-(2-methoxy-4-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The InChIKey is CHOKDUOOIYOPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3/c1-33-20-11-17(9-10-27-20)16-7-5-15(6-8-16)13-31-14-21(34-30-31)29-22(32)28-19-4-2-3-18(12-19)23(24,25)26/h2-12,14H,13H2,1H3,(H-,28,29,30,32).
What are the key properties of N'-[3-[[4-(2-methoxy-4-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
N'-[3-[[4-(2-methoxy-4-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate has a molecular weight of 469.42 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[4-(2-methoxy-4-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is sourced from PubChem (CID 175956967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).