N'-[3-[[5-(2,3-dihydro-1H-isoindol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate

C24H19F3N6O2 — CID 175956969

IUPACN'-[3-[[5-(2,3-dihydro-1H-isoindol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILES[O-]C(=Nc1c[n+](Cc2ccc(-c3cccc4c3CNC4)cn2)no1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N6O2/c25-24(26,27)17-4-2-5-18(9-17)30-23(34)31-22-14-33(32-35-22)13-19-8-7-16(11-29-19)20-6-1-3-15-10-28-12-21(15)20/h1-9,11,14,28H,10,12-13H2,(H-,30,31,32,34)
InChIKeyKDAPODWQGYLKLL-UHFFFAOYSA-N
MW480.45 g/mol
LogP3.15
Rot. Bonds5

About N'-[3-[[5-(2,3-dihydro-1H-isoindol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate

N'-[3-[[5-(2,3-dihydro-1H-isoindol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (PubChem CID 175956969) has the molecular formula C24H19F3N6O2 and a molecular weight of 480.45 g/mol. Its IUPAC name is N'-[3-[[5-(2,3-dihydro-1H-isoindol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-[[5-(2,3-dihydro-1H-isoindol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
PubChem CID175956969
Molecular FormulaC24H19F3N6O2
Molecular Weight480.45 g/mol
Exact Mass480.15
IUPAC NameN'-[3-[[5-(2,3-dihydro-1H-isoindol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILES[O-]C(=Nc1c[n+](Cc2ccc(-c3cccc4c3CNC4)cn2)no1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N6O2/c25-24(26,27)17-4-2-5-18(9-17)30-23(34)31-22-14-33(32-35-22)13-19-8-7-16(11-29-19)20-6-1-3-15-10-28-12-21(15)20/h1-9,11,14,28H,10,12-13H2,(H-,30,31,32,34)
InChIKeyKDAPODWQGYLKLL-UHFFFAOYSA-N
XLogP3.15
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
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-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170546934
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-[[6-(4,6-dimethylpyrimidin-5-yl)pyridazin-3-yl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956949
N'-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methylpyrimidin-5-yl]-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956892
N'-[3-[(4-pyridin-4-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956906
N'-[3-[[5-(5-methylpyridazin-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
CID 175956881
N'-[3-[(3-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 176887277
N'-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 3051670
N'-[3-(2,3-dihydro-1H-inden-2-yl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170547063
N'-[3-[[4-(2-methoxy-4-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956967
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-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175957073

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[5-(2,3-dihydro-1H-isoindol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The IUPAC name of N'-[3-[[5-(2,3-dihydro-1H-isoindol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (CID 175956969) is N'-[3-[[5-(2,3-dihydro-1H-isoindol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.
What is the SMILES notation for N'-[3-[[5-(2,3-dihydro-1H-isoindol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The canonical SMILES for N'-[3-[[5-(2,3-dihydro-1H-isoindol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is [O-]C(=Nc1c[n+](Cc2ccc(-c3cccc4c3CNC4)cn2)no1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-[3-[[5-(2,3-dihydro-1H-isoindol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The InChIKey is KDAPODWQGYLKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O2/c25-24(26,27)17-4-2-5-18(9-17)30-23(34)31-22-14-33(32-35-22)13-19-8-7-16(11-29-19)20-6-1-3-15-10-28-12-21(15)20/h1-9,11,14,28H,10,12-13H2,(H-,30,31,32,34).
What are the key properties of N'-[3-[[5-(2,3-dihydro-1H-isoindol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
N'-[3-[[5-(2,3-dihydro-1H-isoindol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate has a molecular weight of 480.45 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[5-(2,3-dihydro-1H-isoindol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is sourced from PubChem (CID 175956969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).