BXKQZNQVGBKQEW-UHFFFAOYSA-N

C22H19Cl2F3N2O5 — CID 25217025

IUPACmethyl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(methoxymethyl)carbamate
SMILESCOCN(C(=O)OC)C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C22H19Cl2F3N2O5/c1-12-6-13(4-5-17(12)19(30)29(11-32-2)20(31)33-3)18-10-21(34-28-18,22(25,26)27)14-7-15(23)9-16(24)8-14/h4-9H,10-11H2,1-3H3
InChIKeyBXKQZNQVGBKQEW-UHFFFAOYSA-N
MW519.30 g/mol
LogP5.70
Rot. Bonds5

About BXKQZNQVGBKQEW-UHFFFAOYSA-N

BXKQZNQVGBKQEW-UHFFFAOYSA-N (PubChem CID 25217025) has the molecular formula C22H19Cl2F3N2O5 and a molecular weight of 519.30 g/mol. Its IUPAC name is methyl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(methoxymethyl)carbamate.

Molecular Properties

Compound NameBXKQZNQVGBKQEW-UHFFFAOYSA-N
PubChem CID25217025
Molecular FormulaC22H19Cl2F3N2O5
Molecular Weight519.30 g/mol
Exact Mass518.06
IUPAC Namemethyl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(methoxymethyl)carbamate
SMILESCOCN(C(=O)OC)C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C22H19Cl2F3N2O5/c1-12-6-13(4-5-17(12)19(30)29(11-32-2)20(31)33-3)18-10-21(34-28-18,22(25,26)27)14-7-15(23)9-16(24)8-14/h4-9H,10-11H2,1-3H3
InChIKeyBXKQZNQVGBKQEW-UHFFFAOYSA-N
XLogP5.70
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.30
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of BXKQZNQVGBKQEW-UHFFFAOYSA-N?
The IUPAC name of BXKQZNQVGBKQEW-UHFFFAOYSA-N (CID 25217025) is methyl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(methoxymethyl)carbamate.
What is the SMILES notation for BXKQZNQVGBKQEW-UHFFFAOYSA-N?
The canonical SMILES for BXKQZNQVGBKQEW-UHFFFAOYSA-N is COCN(C(=O)OC)C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of BXKQZNQVGBKQEW-UHFFFAOYSA-N?
The InChIKey is BXKQZNQVGBKQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N2O5/c1-12-6-13(4-5-17(12)19(30)29(11-32-2)20(31)33-3)18-10-21(34-28-18,22(25,26)27)14-7-15(23)9-16(24)8-14/h4-9H,10-11H2,1-3H3.
What are the key properties of BXKQZNQVGBKQEW-UHFFFAOYSA-N?
BXKQZNQVGBKQEW-UHFFFAOYSA-N has a molecular weight of 519.30 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for BXKQZNQVGBKQEW-UHFFFAOYSA-N is sourced from PubChem (CID 25217025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).