4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyamino]ethenyl]naphthalene-1-carboxamide

C26H22Cl2F4N4O3 — CID 123507222

IUPAC4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyamino]ethenyl]naphthalene-1-carboxamide
SMILESCNCCONC=CNC(=O)c1ccc(C2=CC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)ON2)c2ccccc12
InChIInChI=1S/C26H22Cl2F4N4O3/c1-33-10-11-38-35-9-8-34-24(37)19-7-6-18(16-4-2-3-5-17(16)19)22-14-25(39-36-22,26(30,31)32)15-12-20(27)23(29)21(28)13-15/h2-9,12-14,33,35-36H,10-11H2,1H3,(H,34,37)
InChIKeyCARWKMKWHAHEHF-UHFFFAOYSA-N
MW585.39 g/mol
LogP5.56
Rot. Bonds9

About 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyamino]ethenyl]naphthalene-1-carboxamide

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyamino]ethenyl]naphthalene-1-carboxamide (PubChem CID 123507222) has the molecular formula C26H22Cl2F4N4O3 and a molecular weight of 585.39 g/mol. Its IUPAC name is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyamino]ethenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyamino]ethenyl]naphthalene-1-carboxamide
PubChem CID123507222
Molecular FormulaC26H22Cl2F4N4O3
Molecular Weight585.39 g/mol
Exact Mass584.10
IUPAC Name4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyamino]ethenyl]naphthalene-1-carboxamide
SMILESCNCCONC=CNC(=O)c1ccc(C2=CC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)ON2)c2ccccc12
InChIInChI=1S/C26H22Cl2F4N4O3/c1-33-10-11-38-35-9-8-34-24(37)19-7-6-18(16-4-2-3-5-17(16)19)22-14-25(39-36-22,26(30,31)32)15-12-20(27)23(29)21(28)13-15/h2-9,12-14,33,35-36H,10-11H2,1H3,(H,34,37)
InChIKeyCARWKMKWHAHEHF-UHFFFAOYSA-N
XLogP5.56
TPSA83.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.39
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_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 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyamino]ethenyl]naphthalene-1-carboxamide?
The IUPAC name of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyamino]ethenyl]naphthalene-1-carboxamide (CID 123507222) is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyamino]ethenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyamino]ethenyl]naphthalene-1-carboxamide?
The canonical SMILES for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyamino]ethenyl]naphthalene-1-carboxamide is CNCCONC=CNC(=O)c1ccc(C2=CC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)ON2)c2ccccc12.
What is the InChIKey of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyamino]ethenyl]naphthalene-1-carboxamide?
The InChIKey is CARWKMKWHAHEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F4N4O3/c1-33-10-11-38-35-9-8-34-24(37)19-7-6-18(16-4-2-3-5-17(16)19)22-14-25(39-36-22,26(30,31)32)15-12-20(27)23(29)21(28)13-15/h2-9,12-14,33,35-36H,10-11H2,1H3,(H,34,37).
What are the key properties of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyamino]ethenyl]naphthalene-1-carboxamide?
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyamino]ethenyl]naphthalene-1-carboxamide has a molecular weight of 585.39 g/mol, XLogP of 5.56, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyamino]ethenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 123507222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).