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

C23H24F3N3O6 — CID 40964707

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

N-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(4-methoxyphenyl)propanamide (PubChem CID 40964707) has the molecular formula C23H24F3N3O6 and a molecular weight of 495.45 g/mol. Its IUPAC name is N-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(4-methoxyphenyl)propanamide
• PubChem CID: 40964707
• Molecular Formula: C23H24F3N3O6
• Molecular Weight: 495.45 g/mol
• Exact Mass: 495.16
• IUPAC Name: N-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(4-methoxyphenyl)propanamide
• SMILES: COc1ccc(CCC(=O)N[C@]2(C(F)(F)F)NC(=O)N(Cc3cc(OC)cc(OC)c3)C2=O)cc1
• InChI: InChI=1S/C23H24F3N3O6/c1-33-16-7-4-14(5-8-16)6-9-19(30)27-22(23(24,25)26)20(31)29(21(32)28-22)13-15-10-17(34-2)12-18(11-15)35-3/h4-5,7-8,10-12H,6,9,13H2,1-3H3,(H,27,30)(H,28,32)/t22-/m0/s1
• InChIKey: MBODPJQDCFASCQ-QFIPXVFZSA-N
• XLogP: 2.77
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.45
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(4-methoxyphenyl)propanamide (CID 40964707) is N-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(4-methoxyphenyl)propanamide.

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

The canonical SMILES for N-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)N[C@]2(C(F)(F)F)NC(=O)N(Cc3cc(OC)cc(OC)c3)C2=O)cc1.

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

The InChIKey is MBODPJQDCFASCQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H24F3N3O6/c1-33-16-7-4-14(5-8-16)6-9-19(30)27-22(23(24,25)26)20(31)29(21(32)28-22)13-15-10-17(34-2)12-18(11-15)35-3/h4-5,7-8,10-12H,6,9,13H2,1-3H3,(H,27,30)(H,28,32)/t22-/m0/s1.

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

N-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 495.45 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 40964707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).