2,2-dichloro-N-[3-[3-[2-methoxy-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]acetamide

C19H13Cl2F3N2O3 — CID 3007259

IUPAC2,2-dichloro-N-[3-[3-[2-methoxy-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]acetamide
SMILESCOc1cccc(C(F)(F)F)c1-c1cc(-c2cccc(NC(=O)C(Cl)Cl)c2)on1
InChIInChI=1S/C19H13Cl2F3N2O3/c1-28-14-7-3-6-12(19(22,23)24)16(14)13-9-15(29-26-13)10-4-2-5-11(8-10)25-18(27)17(20)21/h2-9,17H,1H3,(H,25,27)
InChIKeyQISWCLWOPNXXRK-UHFFFAOYSA-N
MW445.22 g/mol
LogP5.78
Rot. Bonds5

About 2,2-dichloro-N-[3-[3-[2-methoxy-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]acetamide

2,2-dichloro-N-[3-[3-[2-methoxy-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]acetamide (PubChem CID 3007259) has the molecular formula C19H13Cl2F3N2O3 and a molecular weight of 445.22 g/mol. Its IUPAC name is 2,2-dichloro-N-[3-[3-[2-methoxy-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[3-[3-[2-methoxy-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]acetamide
PubChem CID3007259
Molecular FormulaC19H13Cl2F3N2O3
Molecular Weight445.22 g/mol
Exact Mass444.03
IUPAC Name2,2-dichloro-N-[3-[3-[2-methoxy-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]acetamide
SMILESCOc1cccc(C(F)(F)F)c1-c1cc(-c2cccc(NC(=O)C(Cl)Cl)c2)on1
InChIInChI=1S/C19H13Cl2F3N2O3/c1-28-14-7-3-6-12(19(22,23)24)16(14)13-9-15(29-26-13)10-4-2-5-11(8-10)25-18(27)17(20)21/h2-9,17H,1H3,(H,25,27)
InChIKeyQISWCLWOPNXXRK-UHFFFAOYSA-N
XLogP5.78
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.22
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[3-[3-[2-methoxy-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]acetamide?
The IUPAC name of 2,2-dichloro-N-[3-[3-[2-methoxy-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]acetamide (CID 3007259) is 2,2-dichloro-N-[3-[3-[2-methoxy-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[3-[3-[2-methoxy-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[3-[3-[2-methoxy-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]acetamide is COc1cccc(C(F)(F)F)c1-c1cc(-c2cccc(NC(=O)C(Cl)Cl)c2)on1.
What is the InChIKey of 2,2-dichloro-N-[3-[3-[2-methoxy-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]acetamide?
The InChIKey is QISWCLWOPNXXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N2O3/c1-28-14-7-3-6-12(19(22,23)24)16(14)13-9-15(29-26-13)10-4-2-5-11(8-10)25-18(27)17(20)21/h2-9,17H,1H3,(H,25,27).
What are the key properties of 2,2-dichloro-N-[3-[3-[2-methoxy-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]acetamide?
2,2-dichloro-N-[3-[3-[2-methoxy-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]acetamide has a molecular weight of 445.22 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[3-[3-[2-methoxy-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]acetamide is sourced from PubChem (CID 3007259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).