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

C28H22F9N3O3 — CID 25154398

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

4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(ethylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide (PubChem CID 25154398) has the molecular formula C28H22F9N3O3 and a molecular weight of 619.48 g/mol. Its IUPAC name is 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(ethylamino)-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-(ethylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide
• PubChem CID: 25154398
• Molecular Formula: C28H22F9N3O3
• Molecular Weight: 619.48 g/mol
• Exact Mass: 619.15
• IUPAC Name: 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(ethylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide
• SMILES: CCNC(=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/C28H22F9N3O3/c1-3-38-23(41)14(2)39-24(42)21-9-8-20(18-6-4-5-7-19(18)21)22-13-25(43-40-22,28(35,36)37)15-10-16(26(29,30)31)12-17(11-15)27(32,33)34/h4-12,14H,3,13H2,1-2H3,(H,38,41)(H,39,42)
• InChIKey: JBJMPKMNLNUMND-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.48
LogP ≤ 5	6.71
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-(ethylamino)-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-(ethylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide (CID 25154398) is 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(ethylamino)-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-(ethylamino)-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-(ethylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide is CCNC(=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-(ethylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide?

The InChIKey is JBJMPKMNLNUMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F9N3O3/c1-3-38-23(41)14(2)39-24(42)21-9-8-20(18-6-4-5-7-19(18)21)22-13-25(43-40-22,28(35,36)37)15-10-16(26(29,30)31)12-17(11-15)27(32,33)34/h4-12,14H,3,13H2,1-2H3,(H,38,41)(H,39,42).

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

4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(ethylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide has a molecular weight of 619.48 g/mol, XLogP of 6.71, 6 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-(ethylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 25154398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).