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

C21H18F2N6O3 — CID 176887259

IUPACN-[3-(difluoromethyl)phenyl]-N'-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]carbamimidate
SMILESCc1noc(C)c1-c1ccc(C[n+]2cc(/N=C(\[O-])Nc3cccc(C(F)F)c3)on2)nc1
InChIInChI=1S/C21H18F2N6O3/c1-12-19(13(2)31-27-12)15-6-7-17(24-9-15)10-29-11-18(32-28-29)26-21(30)25-16-5-3-4-14(8-16)20(22)23/h3-9,11,20H,10H2,1-2H3,(H-,25,26,28,30)
InChIKeyJVZSHAFPQQCDDD-UHFFFAOYSA-N
MW440.41 g/mol
LogP3.07
Rot. Bonds6

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

N-[3-(difluoromethyl)phenyl]-N'-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]carbamimidate (PubChem CID 176887259) has the molecular formula C21H18F2N6O3 and a molecular weight of 440.41 g/mol. Its IUPAC name is N-[3-(difluoromethyl)phenyl]-N'-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]carbamimidate.

Molecular Properties

Compound NameN-[3-(difluoromethyl)phenyl]-N'-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]carbamimidate
PubChem CID176887259
Molecular FormulaC21H18F2N6O3
Molecular Weight440.41 g/mol
Exact Mass440.14
IUPAC NameN-[3-(difluoromethyl)phenyl]-N'-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]carbamimidate
SMILESCc1noc(C)c1-c1ccc(C[n+]2cc(/N=C(\[O-])Nc3cccc(C(F)F)c3)on2)nc1
InChIInChI=1S/C21H18F2N6O3/c1-12-19(13(2)31-27-12)15-6-7-17(24-9-15)10-29-11-18(32-28-29)26-21(30)25-16-5-3-4-14(8-16)20(22)23/h3-9,11,20H,10H2,1-2H3,(H-,25,26,28,30)
InChIKeyJVZSHAFPQQCDDD-UHFFFAOYSA-N
XLogP3.07
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(difluoromethyl)phenyl]-N'-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]carbamimidate?
The IUPAC name of 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) is N-[3-(difluoromethyl)phenyl]-N'-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]carbamimidate.
What is the SMILES notation for N-[3-(difluoromethyl)phenyl]-N'-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]carbamimidate?
The canonical SMILES for N-[3-(difluoromethyl)phenyl]-N'-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]carbamimidate is Cc1noc(C)c1-c1ccc(C[n+]2cc(/N=C(\[O-])Nc3cccc(C(F)F)c3)on2)nc1.
What is the InChIKey of N-[3-(difluoromethyl)phenyl]-N'-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]carbamimidate?
The InChIKey is JVZSHAFPQQCDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O3/c1-12-19(13(2)31-27-12)15-6-7-17(24-9-15)10-29-11-18(32-28-29)26-21(30)25-16-5-3-4-14(8-16)20(22)23/h3-9,11,20H,10H2,1-2H3,(H-,25,26,28,30).
What are the key properties of N-[3-(difluoromethyl)phenyl]-N'-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]carbamimidate?
N-[3-(difluoromethyl)phenyl]-N'-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]carbamimidate has a molecular weight of 440.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)phenyl]-N'-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]carbamimidate is sourced from PubChem (CID 176887259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).