4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide

C26H20BrF6N3O3 — CID 91281643

About 4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide

4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide (PubChem CID 91281643) has the molecular formula C26H20BrF6N3O3 and a molecular weight of 616.36 g/mol. Its IUPAC name is 4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide
• PubChem CID: 91281643
• Molecular Formula: C26H20BrF6N3O3
• Molecular Weight: 616.36 g/mol
• Exact Mass: 615.06
• IUPAC Name: 4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide
• SMILES: CNC(=O)C(C)NC(=O)c1ccc(C2=CC(c3cc(Br)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)c2ccccc12
• InChI: InChI=1S/C26H20BrF6N3O3/c1-13(22(37)34-2)35-23(38)20-8-7-19(17-5-3-4-6-18(17)20)21-12-24(39-36-21,26(31,32)33)14-9-15(25(28,29)30)11-16(27)10-14/h3-13,36H,1-2H3,(H,34,37)(H,35,38)
• InChIKey: DGXDPXZZNRVXBJ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.36
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide?

The IUPAC name of 4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide (CID 91281643) is 4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide.

What is the SMILES notation for 4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide?

The canonical SMILES for 4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide is CNC(=O)C(C)NC(=O)c1ccc(C2=CC(c3cc(Br)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)c2ccccc12.

What is the InChIKey of 4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide?

The InChIKey is DGXDPXZZNRVXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrF6N3O3/c1-13(22(37)34-2)35-23(38)20-8-7-19(17-5-3-4-6-18(17)20)21-12-24(39-36-21,26(31,32)33)14-9-15(25(28,29)30)11-16(27)10-14/h3-13,36H,1-2H3,(H,34,37)(H,35,38).

What are the key properties of 4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide?

4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide has a molecular weight of 616.36 g/mol, XLogP of 5.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 91281643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).