N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide

C21H17ClF3N3O3 — CID 2449152

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide (PubChem CID 2449152) has the molecular formula C21H17ClF3N3O3 and a molecular weight of 451.83 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide
• PubChem CID: 2449152
• Molecular Formula: C21H17ClF3N3O3
• Molecular Weight: 451.83 g/mol
• Exact Mass: 451.09
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide
• SMILES: O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C21H17ClF3N3O3/c22-16-8-7-13(10-15(16)21(23,24)25)26-17(29)11-28-18(30)20(27-19(28)31)9-3-5-12-4-1-2-6-14(12)20/h1-2,4,6-8,10H,3,5,9,11H2,(H,26,29)(H,27,31)/t20-/m0/s1
• InChIKey: KIGGTIVLHYPHOD-FQEVSTJZSA-N
• XLogP: 4.08
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.83
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide?

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide (CID 2449152) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide.

What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide?

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide is O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide?

The InChIKey is KIGGTIVLHYPHOD-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3/c22-16-8-7-13(10-15(16)21(23,24)25)26-17(29)11-28-18(30)20(27-19(28)31)9-3-5-12-4-1-2-6-14(12)20/h1-2,4,6-8,10H,3,5,9,11H2,(H,26,29)(H,27,31)/t20-/m0/s1.

What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide?

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide has a molecular weight of 451.83 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide is sourced from PubChem (CID 2449152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).