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

C23H22Cl2F4N2O3 — CID 58696247

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

(2-fluorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate (PubChem CID 58696247) has the molecular formula C23H22Cl2F4N2O3 and a molecular weight of 521.34 g/mol. Its IUPAC name is (2-fluorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (2-fluorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate
• PubChem CID: 58696247
• Molecular Formula: C23H22Cl2F4N2O3
• Molecular Weight: 521.34 g/mol
• Exact Mass: 520.09
• IUPAC Name: (2-fluorophenyl) 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)Oc1ccccc1F
• InChI: InChI=1S/C23H22Cl2F4N2O3/c1-4-11-22(15-9-10-16(24)17(25)12-15,14-30(2)20(32)13-23(27,28)29)31(3)21(33)34-19-8-6-5-7-18(19)26/h4-10,12H,1,11,13-14H2,2-3H3/t22-/m1/s1
• InChIKey: CBWXJNVTUHPCCN-JOCHJYFZSA-N
• XLogP: 6.45
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.34
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2-fluorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate (CID 58696247) is (2-fluorophenyl) 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 (2-fluorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate?

The canonical SMILES for (2-fluorophenyl) 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)Oc1ccccc1F.

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

The InChIKey is CBWXJNVTUHPCCN-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22Cl2F4N2O3/c1-4-11-22(15-9-10-16(24)17(25)12-15,14-30(2)20(32)13-23(27,28)29)31(3)21(33)34-19-8-6-5-7-18(19)26/h4-10,12H,1,11,13-14H2,2-3H3/t22-/m1/s1.

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

(2-fluorophenyl) 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 521.34 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2-fluorophenyl) 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 58696247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).