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

C25H17F8N3O3 — CID 56944585

IUPAC4-[5-[3,4-difluoro-5-(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(F)c(F)c(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C25H17F8N3O3/c1-38-35-9-8-34-22(37)17-7-6-16(14-4-2-3-5-15(14)17)20-12-23(39-36-20,25(31,32)33)13-10-18(24(28,29)30)21(27)19(26)11-13/h2-7,9-11H,8,12H2,1H3,(H,34,37)/b35-9+
InChIKeyLRNXFUQDJQVZIX-DQMPJDHPSA-N
MW559.41 g/mol
LogP6.08
Rot. Bonds6

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

4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide (PubChem CID 56944585) has the molecular formula C25H17F8N3O3 and a molecular weight of 559.41 g/mol. Its IUPAC name is 4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide
PubChem CID56944585
Molecular FormulaC25H17F8N3O3
Molecular Weight559.41 g/mol
Exact Mass559.11
IUPAC Name4-[5-[3,4-difluoro-5-(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(F)c(F)c(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C25H17F8N3O3/c1-38-35-9-8-34-22(37)17-7-6-16(14-4-2-3-5-15(14)17)20-12-23(39-36-20,25(31,32)33)13-10-18(24(28,29)30)21(27)19(26)11-13/h2-7,9-11H,8,12H2,1H3,(H,34,37)/b35-9+
InChIKeyLRNXFUQDJQVZIX-DQMPJDHPSA-N
XLogP6.08
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.41
LogP ≤ 56.08
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-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide?
The IUPAC name of 4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide (CID 56944585) is 4-[5-[3,4-difluoro-5-(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-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide?
The canonical SMILES for 4-[5-[3,4-difluoro-5-(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(F)c(F)c(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12.
What is the InChIKey of 4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide?
The InChIKey is LRNXFUQDJQVZIX-DQMPJDHPSA-N. The full InChI is InChI=1S/C25H17F8N3O3/c1-38-35-9-8-34-22(37)17-7-6-16(14-4-2-3-5-15(14)17)20-12-23(39-36-20,25(31,32)33)13-10-18(24(28,29)30)21(27)19(26)11-13/h2-7,9-11H,8,12H2,1H3,(H,34,37)/b35-9+.
What are the key properties of 4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide?
4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide has a molecular weight of 559.41 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2E)-2-methoxyiminoethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 56944585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).