N-[(4S)-1-[(2,3-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(trifluoromethyl)benzamide

C21H17F6N3O5 — CID 2024553

About N-[(4S)-1-[(2,3-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(trifluoromethyl)benzamide

N-[(4S)-1-[(2,3-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 2024553) has the molecular formula C21H17F6N3O5 and a molecular weight of 505.37 g/mol. Its IUPAC name is N-[(4S)-1-[(2,3-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4S)-1-[(2,3-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 2024553
• Molecular Formula: C21H17F6N3O5
• Molecular Weight: 505.37 g/mol
• Exact Mass: 505.11
• IUPAC Name: N-[(4S)-1-[(2,3-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(trifluoromethyl)benzamide
• SMILES: COc1cccc(CN2C(=O)N[C@](NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)C2=O)c1OC
• InChI: InChI=1S/C21H17F6N3O5/c1-34-14-8-4-6-12(15(14)35-2)10-30-17(32)19(21(25,26)27,29-18(30)33)28-16(31)11-5-3-7-13(9-11)20(22,23)24/h3-9H,10H2,1-2H3,(H,28,31)(H,29,33)/t19-/m0/s1
• InChIKey: IECVBTFWQABKFW-IBGZPJMESA-N
• XLogP: 3.46
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.37
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-[(2,3-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(4S)-1-[(2,3-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(trifluoromethyl)benzamide (CID 2024553) is N-[(4S)-1-[(2,3-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(4S)-1-[(2,3-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(4S)-1-[(2,3-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(trifluoromethyl)benzamide is COc1cccc(CN2C(=O)N[C@](NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)C2=O)c1OC.

What is the InChIKey of N-[(4S)-1-[(2,3-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is IECVBTFWQABKFW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17F6N3O5/c1-34-14-8-4-6-12(15(14)35-2)10-30-17(32)19(21(25,26)27,29-18(30)33)28-16(31)11-5-3-7-13(9-11)20(22,23)24/h3-9H,10H2,1-2H3,(H,28,31)(H,29,33)/t19-/m0/s1.

What are the key properties of N-[(4S)-1-[(2,3-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(trifluoromethyl)benzamide?

N-[(4S)-1-[(2,3-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 505.37 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-1-[(2,3-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 2024553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).