4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide

C25H18ClF6N3O3 — CID 134478627

About 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide

4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide (PubChem CID 134478627) has the molecular formula C25H18ClF6N3O3 and a molecular weight of 557.88 g/mol. Its IUPAC name is 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
• PubChem CID: 134478627
• Molecular Formula: C25H18ClF6N3O3
• Molecular Weight: 557.88 g/mol
• Exact Mass: 557.09
• IUPAC Name: 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
• SMILES: O=C(CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)C2)c2ccccc12)NCC(F)(F)F
• InChI: InChI=1S/C25H18ClF6N3O3/c26-15-8-13(7-14(9-15)25(30,31)32)21-10-20(35-38-21)18-5-6-19(17-4-2-1-3-16(17)18)23(37)33-11-22(36)34-12-24(27,28)29/h1-9,21H,10-12H2,(H,33,37)(H,34,36)
• InChIKey: YXYFJJZSBWQCJX-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.88
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide?

The IUPAC name of 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide (CID 134478627) is 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide.

What is the SMILES notation for 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide?

The canonical SMILES for 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide is O=C(CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)C2)c2ccccc12)NCC(F)(F)F.

What is the InChIKey of 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide?

The InChIKey is YXYFJJZSBWQCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF6N3O3/c26-15-8-13(7-14(9-15)25(30,31)32)21-10-20(35-38-21)18-5-6-19(17-4-2-1-3-16(17)18)23(37)33-11-22(36)34-12-24(27,28)29/h1-9,21H,10-12H2,(H,33,37)(H,34,36).

What are the key properties of 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide?

4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide has a molecular weight of 557.88 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 134478627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).