(3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate

C24H25Cl2F3N2O4 — CID 58696270

About (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate

(3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate (PubChem CID 58696270) has the molecular formula C24H25Cl2F3N2O4 and a molecular weight of 533.37 g/mol. Its IUPAC name is (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate
• PubChem CID: 58696270
• Molecular Formula: C24H25Cl2F3N2O4
• Molecular Weight: 533.37 g/mol
• Exact Mass: 532.11
• IUPAC Name: (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate
• SMILES: C=CC[C@@](CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)Oc1cccc(OC)c1
• InChI: InChI=1S/C24H25Cl2F3N2O4/c1-5-11-23(16-9-10-19(25)20(26)12-16,15-30(2)21(32)14-24(27,28)29)31(3)22(33)35-18-8-6-7-17(13-18)34-4/h5-10,12-13H,1,11,14-15H2,2-4H3/t23-/m1/s1
• InChIKey: QOTDEFRUODXJJQ-HSZRJFAPSA-N
• XLogP: 6.32
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.37
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate?

The IUPAC name of (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate (CID 58696270) is (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate.

What is the SMILES notation for (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate?

The canonical SMILES for (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate is C=CC[C@@](CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)Oc1cccc(OC)c1.

What is the InChIKey of (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate?

The InChIKey is QOTDEFRUODXJJQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H25Cl2F3N2O4/c1-5-11-23(16-9-10-19(25)20(26)12-16,15-30(2)21(32)14-24(27,28)29)31(3)22(33)35-18-8-6-7-17(13-18)34-4/h5-10,12-13H,1,11,14-15H2,2-4H3/t23-/m1/s1.

What are the key properties of (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate?

(3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate has a molecular weight of 533.37 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58696270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).