4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide

C26H18F9N3O3 — CID 56944584

IUPAC4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide
SMILESCO/N=C/CNC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C26H18F9N3O3/c1-40-37-9-8-36-22(39)20-7-6-19(17-4-2-3-5-18(17)20)21-13-23(41-38-21,26(33,34)35)14-10-15(24(27,28)29)12-16(11-14)25(30,31)32/h2-7,9-12H,8,13H2,1H3,(H,36,39)/b37-9+
InChIKeyUKWPCVFIRHVANN-ILPJYELKSA-N
MW591.43 g/mol
LogP6.82
Rot. Bonds6

About 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide

4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide (PubChem CID 56944584) has the molecular formula C26H18F9N3O3 and a molecular weight of 591.43 g/mol. Its IUPAC name is 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide
PubChem CID56944584
Molecular FormulaC26H18F9N3O3
Molecular Weight591.43 g/mol
Exact Mass591.12
IUPAC Name4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide
SMILESCO/N=C/CNC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C26H18F9N3O3/c1-40-37-9-8-36-22(39)20-7-6-19(17-4-2-3-5-18(17)20)21-13-23(41-38-21,26(33,34)35)14-10-15(24(27,28)29)12-16(11-14)25(30,31)32/h2-7,9-12H,8,13H2,1H3,(H,36,39)/b37-9+
InChIKeyUKWPCVFIRHVANN-ILPJYELKSA-N
XLogP6.82
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.43
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide?
The IUPAC name of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide (CID 56944584) is 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide.
What is the SMILES notation for 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide?
The canonical SMILES for 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide is CO/N=C/CNC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12.
What is the InChIKey of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide?
The InChIKey is UKWPCVFIRHVANN-ILPJYELKSA-N. The full InChI is InChI=1S/C26H18F9N3O3/c1-40-37-9-8-36-22(39)20-7-6-19(17-4-2-3-5-18(17)20)21-13-23(41-38-21,26(33,34)35)14-10-15(24(27,28)29)12-16(11-14)25(30,31)32/h2-7,9-12H,8,13H2,1H3,(H,36,39)/b37-9+.
What are the key properties of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide?
4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide has a molecular weight of 591.43 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 56944584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).