N'-[3-[1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate

C22H17F3N6O2 — CID 175956923

IUPACN'-[3-[1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILESCC(c1ccc(-c2cncnc2)cc1)[n+]1cc(N=C([O-])Nc2cccc(C(F)(F)F)c2)on1
InChIInChI=1S/C22H17F3N6O2/c1-14(15-5-7-16(8-6-15)17-10-26-13-27-11-17)31-12-20(33-30-31)29-21(32)28-19-4-2-3-18(9-19)22(23,24)25/h2-14H,1H3,(H-,28,29,30,32)
InChIKeyDTNKFGFHDRZZTE-UHFFFAOYSA-N
MW454.41 g/mol
LogP3.51
Rot. Bonds5

About N'-[3-[1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate

N'-[3-[1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (PubChem CID 175956923) has the molecular formula C22H17F3N6O2 and a molecular weight of 454.41 g/mol. Its IUPAC name is N'-[3-[1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-[1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
PubChem CID175956923
Molecular FormulaC22H17F3N6O2
Molecular Weight454.41 g/mol
Exact Mass454.14
IUPAC NameN'-[3-[1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILESCC(c1ccc(-c2cncnc2)cc1)[n+]1cc(N=C([O-])Nc2cccc(C(F)(F)F)c2)on1
InChIInChI=1S/C22H17F3N6O2/c1-14(15-5-7-16(8-6-15)17-10-26-13-27-11-17)31-12-20(33-30-31)29-21(32)28-19-4-2-3-18(9-19)22(23,24)25/h2-14H,1H3,(H-,28,29,30,32)
InChIKeyDTNKFGFHDRZZTE-UHFFFAOYSA-N
XLogP3.51
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 53.51
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-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170546934
N'-[3-[1-[4-(4,6-dimethylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate
CID 175957091
N'-[3-[1-(3,4-dichlorophenyl)propan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170547054
N'-[3-[(4-pyridin-4-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956906
N'-[3-[(2R)-1-amino-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175957069
1-[3-[(1R)-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
CID 170547082
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-[[6-(4,6-dimethylpyrimidin-5-yl)pyridazin-3-yl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956949
N'-[3-[(3-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 176887277
N'-[3-[[5-(4-methoxy-6-methylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170599971

Frequently Asked Questions

What is the IUPAC name of N'-[3-[1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The IUPAC name of N'-[3-[1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (CID 175956923) is N'-[3-[1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.
What is the SMILES notation for N'-[3-[1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The canonical SMILES for N'-[3-[1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is CC(c1ccc(-c2cncnc2)cc1)[n+]1cc(N=C([O-])Nc2cccc(C(F)(F)F)c2)on1.
What is the InChIKey of N'-[3-[1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The InChIKey is DTNKFGFHDRZZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2/c1-14(15-5-7-16(8-6-15)17-10-26-13-27-11-17)31-12-20(33-30-31)29-21(32)28-19-4-2-3-18(9-19)22(23,24)25/h2-14H,1H3,(H-,28,29,30,32).
What are the key properties of N'-[3-[1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
N'-[3-[1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate has a molecular weight of 454.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is sourced from PubChem (CID 175956923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).