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

C23H19F3N6O2 — CID 170546932

IUPACN'-[3-[(1R)-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILESCc1ncncc1-c1ccc([C@@H](C)[n+]2cc(/N=C(\[O-])Nc3cccc(C(F)(F)F)c3)on2)cc1
InChIInChI=1S/C23H19F3N6O2/c1-14-20(11-27-13-28-14)17-8-6-16(7-9-17)15(2)32-12-21(34-31-32)30-22(33)29-19-5-3-4-18(10-19)23(24,25)26/h3-13,15H,1-2H3,(H-,29,30,31,33)/t15-/m1/s1
InChIKeyQKVYPHMEJLFZKD-OAHLLOKOSA-N
MW468.44 g/mol
LogP3.82
Rot. Bonds5

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

N'-[3-[(1R)-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (PubChem CID 170546932) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is N'-[3-[(1R)-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-[(1R)-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
PubChem CID170546932
Molecular FormulaC23H19F3N6O2
Molecular Weight468.44 g/mol
Exact Mass468.15
IUPAC NameN'-[3-[(1R)-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILESCc1ncncc1-c1ccc([C@@H](C)[n+]2cc(/N=C(\[O-])Nc3cccc(C(F)(F)F)c3)on2)cc1
InChIInChI=1S/C23H19F3N6O2/c1-14-20(11-27-13-28-14)17-8-6-16(7-9-17)15(2)32-12-21(34-31-32)30-22(33)29-19-5-3-4-18(10-19)23(24,25)26/h3-13,15H,1-2H3,(H-,29,30,31,33)/t15-/m1/s1
InChIKeyQKVYPHMEJLFZKD-OAHLLOKOSA-N
XLogP3.82
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.82
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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Frequently Asked Questions

What is the IUPAC name of N'-[3-[(1R)-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The IUPAC name of N'-[3-[(1R)-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (CID 170546932) is N'-[3-[(1R)-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.
What is the SMILES notation for N'-[3-[(1R)-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The canonical SMILES for N'-[3-[(1R)-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is Cc1ncncc1-c1ccc([C@@H](C)[n+]2cc(/N=C(\[O-])Nc3cccc(C(F)(F)F)c3)on2)cc1.
What is the InChIKey of N'-[3-[(1R)-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The InChIKey is QKVYPHMEJLFZKD-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c1-14-20(11-27-13-28-14)17-8-6-16(7-9-17)15(2)32-12-21(34-31-32)30-22(33)29-19-5-3-4-18(10-19)23(24,25)26/h3-13,15H,1-2H3,(H-,29,30,31,33)/t15-/m1/s1.
What are the key properties of N'-[3-[(1R)-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
N'-[3-[(1R)-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate has a molecular weight of 468.44 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(1R)-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is sourced from PubChem (CID 170546932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).