N'-(3-chloro-4-fluorophenyl)-4-[[5-[3-(trifluoromethoxy)phenyl]tetrazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide

C18H11ClF4N8O2 — CID 89342689

IUPACN'-(3-chloro-4-fluorophenyl)-4-[[5-[3-(trifluoromethoxy)phenyl]tetrazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\c1ccc(F)c(Cl)c1)c1nonc1Cn1nnc(-c2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C18H11ClF4N8O2/c19-12-7-10(4-5-13(12)20)25-16(24)15-14(28-33-29-15)8-31-27-17(26-30-31)9-2-1-3-11(6-9)32-18(21,22)23/h1-7H,8H2,(H2,24,25)
InChIKeyNTMMPXQMLPFHHU-UHFFFAOYSA-N
MW482.79 g/mol
LogP3.50
Rot. Bonds6

About N'-(3-chloro-4-fluorophenyl)-4-[[5-[3-(trifluoromethoxy)phenyl]tetrazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-chloro-4-fluorophenyl)-4-[[5-[3-(trifluoromethoxy)phenyl]tetrazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 89342689) has the molecular formula C18H11ClF4N8O2 and a molecular weight of 482.79 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-4-[[5-[3-(trifluoromethoxy)phenyl]tetrazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-4-[[5-[3-(trifluoromethoxy)phenyl]tetrazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID89342689
Molecular FormulaC18H11ClF4N8O2
Molecular Weight482.79 g/mol
Exact Mass482.06
IUPAC NameN'-(3-chloro-4-fluorophenyl)-4-[[5-[3-(trifluoromethoxy)phenyl]tetrazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\c1ccc(F)c(Cl)c1)c1nonc1Cn1nnc(-c2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C18H11ClF4N8O2/c19-12-7-10(4-5-13(12)20)25-16(24)15-14(28-33-29-15)8-31-27-17(26-30-31)9-2-1-3-11(6-9)32-18(21,22)23/h1-7H,8H2,(H2,24,25)
InChIKeyNTMMPXQMLPFHHU-UHFFFAOYSA-N
XLogP3.50
TPSA130.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.79
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-4-[[5-[3-(trifluoromethoxy)phenyl]tetrazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-4-[[5-[3-(trifluoromethoxy)phenyl]tetrazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide (CID 89342689) is N'-(3-chloro-4-fluorophenyl)-4-[[5-[3-(trifluoromethoxy)phenyl]tetrazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-4-[[5-[3-(trifluoromethoxy)phenyl]tetrazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-4-[[5-[3-(trifluoromethoxy)phenyl]tetrazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide is N/C(=N\c1ccc(F)c(Cl)c1)c1nonc1Cn1nnc(-c2cccc(OC(F)(F)F)c2)n1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-4-[[5-[3-(trifluoromethoxy)phenyl]tetrazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is NTMMPXQMLPFHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF4N8O2/c19-12-7-10(4-5-13(12)20)25-16(24)15-14(28-33-29-15)8-31-27-17(26-30-31)9-2-1-3-11(6-9)32-18(21,22)23/h1-7H,8H2,(H2,24,25).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-4-[[5-[3-(trifluoromethoxy)phenyl]tetrazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-4-[[5-[3-(trifluoromethoxy)phenyl]tetrazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 482.79 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-4-[[5-[3-(trifluoromethoxy)phenyl]tetrazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 89342689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).