N'-[3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methylphenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate

C23H20F3N5O3 — CID 175968095

IUPACN'-[3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methylphenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILESCc1cc(C[n+]2cc(N=C([O-])Nc3cccc(C(F)(F)F)c3)on2)ccc1-c1c(C)noc1C
InChIInChI=1S/C23H20F3N5O3/c1-13-9-16(7-8-19(13)21-14(2)29-33-15(21)3)11-31-12-20(34-30-31)28-22(32)27-18-6-4-5-17(10-18)23(24,25)26/h4-10,12H,11H2,1-3H3,(H-,27,28,30,32)
InChIKeyQTWCTEQBQAJQCU-UHFFFAOYSA-N
MW471.44 g/mol
LogP4.07
Rot. Bonds5

About N'-[3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methylphenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate

N'-[3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methylphenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (PubChem CID 175968095) has the molecular formula C23H20F3N5O3 and a molecular weight of 471.44 g/mol. Its IUPAC name is N'-[3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methylphenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methylphenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
PubChem CID175968095
Molecular FormulaC23H20F3N5O3
Molecular Weight471.44 g/mol
Exact Mass471.15
IUPAC NameN'-[3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methylphenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILESCc1cc(C[n+]2cc(N=C([O-])Nc3cccc(C(F)(F)F)c3)on2)ccc1-c1c(C)noc1C
InChIInChI=1S/C23H20F3N5O3/c1-13-9-16(7-8-19(13)21-14(2)29-33-15(21)3)11-31-12-20(34-30-31)28-22(32)27-18-6-4-5-17(10-18)23(24,25)26/h4-10,12H,11H2,1-3H3,(H-,27,28,30,32)
InChIKeyQTWCTEQBQAJQCU-UHFFFAOYSA-N
XLogP4.07
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.07
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-[(3-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 176887277
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-(2-phenylethyl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 3051670
N'-[3-[[4-(2-methoxy-4-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956967
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-(difluoromethyl)phenyl]-N'-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]carbamimidate
CID 176887259
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-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
CID 175956888
N'-[3-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate
CID 177043751
N'-[3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
CID 74349946
N'-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170546934

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methylphenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The IUPAC name of 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) is N'-[3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methylphenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.
What is the SMILES notation for N'-[3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methylphenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The canonical SMILES for N'-[3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methylphenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is Cc1cc(C[n+]2cc(N=C([O-])Nc3cccc(C(F)(F)F)c3)on2)ccc1-c1c(C)noc1C.
What is the InChIKey of N'-[3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methylphenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The InChIKey is QTWCTEQBQAJQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O3/c1-13-9-16(7-8-19(13)21-14(2)29-33-15(21)3)11-31-12-20(34-30-31)28-22(32)27-18-6-4-5-17(10-18)23(24,25)26/h4-10,12H,11H2,1-3H3,(H-,27,28,30,32).
What are the key properties of N'-[3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methylphenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
N'-[3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methylphenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate has a molecular weight of 471.44 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methylphenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is sourced from PubChem (CID 175968095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).