N'-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-N-methoxymethanimidamide

C22H18F9N3O2 — CID 134581279

IUPACN'-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-N-methoxymethanimidamide
SMILESCON/C=N/Cc1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C22H18F9N3O2/c1-12-5-13(3-4-14(12)10-32-11-33-35-2)18-9-19(36-34-18,22(29,30)31)15-6-16(20(23,24)25)8-17(7-15)21(26,27)28/h3-8,11H,9-10H2,1-2H3,(H,32,33)
InChIKeyKSCLQOFXSZXIAW-UHFFFAOYSA-N
MW527.39 g/mol
LogP6.29
Rot. Bonds6

About N'-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-N-methoxymethanimidamide

N'-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-N-methoxymethanimidamide (PubChem CID 134581279) has the molecular formula C22H18F9N3O2 and a molecular weight of 527.39 g/mol. Its IUPAC name is N'-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-N-methoxymethanimidamide.

Molecular Properties

Compound NameN'-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-N-methoxymethanimidamide
PubChem CID134581279
Molecular FormulaC22H18F9N3O2
Molecular Weight527.39 g/mol
Exact Mass527.13
IUPAC NameN'-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-N-methoxymethanimidamide
SMILESCON/C=N/Cc1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C22H18F9N3O2/c1-12-5-13(3-4-14(12)10-32-11-33-35-2)18-9-19(36-34-18,22(29,30)31)15-6-16(20(23,24)25)8-17(7-15)21(26,27)28/h3-8,11H,9-10H2,1-2H3,(H,32,33)
InChIKeyKSCLQOFXSZXIAW-UHFFFAOYSA-N
XLogP6.29
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.39
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-N-methoxymethanimidamide?
The IUPAC name of N'-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-N-methoxymethanimidamide (CID 134581279) is N'-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-N-methoxymethanimidamide.
What is the SMILES notation for N'-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-N-methoxymethanimidamide?
The canonical SMILES for N'-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-N-methoxymethanimidamide is CON/C=N/Cc1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of N'-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-N-methoxymethanimidamide?
The InChIKey is KSCLQOFXSZXIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F9N3O2/c1-12-5-13(3-4-14(12)10-32-11-33-35-2)18-9-19(36-34-18,22(29,30)31)15-6-16(20(23,24)25)8-17(7-15)21(26,27)28/h3-8,11H,9-10H2,1-2H3,(H,32,33).
What are the key properties of N'-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-N-methoxymethanimidamide?
N'-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-N-methoxymethanimidamide has a molecular weight of 527.39 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-N-methoxymethanimidamide is sourced from PubChem (CID 134581279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).