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

C27H20F9N3O3 — CID 25154440

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

4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide (PubChem CID 25154440) has the molecular formula C27H20F9N3O3 and a molecular weight of 605.46 g/mol. Its IUPAC name is 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide
• PubChem CID: 25154440
• Molecular Formula: C27H20F9N3O3
• Molecular Weight: 605.46 g/mol
• Exact Mass: 605.14
• IUPAC Name: 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide
• SMILES: CNC(=O)C(C)NC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12
• InChI: InChI=1S/C27H20F9N3O3/c1-13(22(40)37-2)38-23(41)20-8-7-19(17-5-3-4-6-18(17)20)21-12-24(42-39-21,27(34,35)36)14-9-15(25(28,29)30)11-16(10-14)26(31,32)33/h3-11,13H,12H2,1-2H3,(H,37,40)(H,38,41)
• InChIKey: KWTKQJINIWFQPB-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.46
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide?

The IUPAC name of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide (CID 25154440) is 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]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-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide?

The canonical SMILES for 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide is CNC(=O)C(C)NC(=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-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide?

The InChIKey is KWTKQJINIWFQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F9N3O3/c1-13(22(40)37-2)38-23(41)20-8-7-19(17-5-3-4-6-18(17)20)21-12-24(42-39-21,27(34,35)36)14-9-15(25(28,29)30)11-16(10-14)26(31,32)33/h3-11,13H,12H2,1-2H3,(H,37,40)(H,38,41).

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

4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide has a molecular weight of 605.46 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 25154440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).