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

C26H16ClF9N2O3 — CID 90887359

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

4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide (PubChem CID 90887359) has the molecular formula C26H16ClF9N2O3 and a molecular weight of 610.86 g/mol. Its IUPAC name is 4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
• PubChem CID: 90887359
• Molecular Formula: C26H16ClF9N2O3
• Molecular Weight: 610.86 g/mol
• Exact Mass: 610.07
• IUPAC Name: 4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
• SMILES: O=C(CNC(=O)c1ccc(C(=O)C=C(c2cc(Cl)cc(C(F)(F)F)c2)C(F)(F)F)c2ccccc12)NCC(F)(F)F
• InChI: InChI=1S/C26H16ClF9N2O3/c27-15-8-13(7-14(9-15)25(31,32)33)20(26(34,35)36)10-21(39)18-5-6-19(17-4-2-1-3-16(17)18)23(41)37-11-22(40)38-12-24(28,29)30/h1-10H,11-12H2,(H,37,41)(H,38,40)
• InChIKey: IDDNCMBDEJQRDY-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.86
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide (CID 90887359) is 4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide.

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

The canonical SMILES for 4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide is O=C(CNC(=O)c1ccc(C(=O)C=C(c2cc(Cl)cc(C(F)(F)F)c2)C(F)(F)F)c2ccccc12)NCC(F)(F)F.

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

The InChIKey is IDDNCMBDEJQRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF9N2O3/c27-15-8-13(7-14(9-15)25(31,32)33)20(26(34,35)36)10-21(39)18-5-6-19(17-4-2-1-3-16(17)18)23(41)37-11-22(40)38-12-24(28,29)30/h1-10H,11-12H2,(H,37,41)(H,38,40).

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

4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide has a molecular weight of 610.86 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 90887359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).