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

C23H22Cl2F4N2O3 — CID 87858225

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

[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(4-fluorophenyl)methyl]carbamic acid (PubChem CID 87858225) has the molecular formula C23H22Cl2F4N2O3 and a molecular weight of 521.34 g/mol. Its IUPAC name is [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(4-fluorophenyl)methyl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(4-fluorophenyl)methyl]carbamic acid
• PubChem CID: 87858225
• Molecular Formula: C23H22Cl2F4N2O3
• Molecular Weight: 521.34 g/mol
• Exact Mass: 520.09
• IUPAC Name: [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(4-fluorophenyl)methyl]carbamic acid
• SMILES: C=CC[C@@](CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(Cc1ccc(F)cc1)C(=O)O
• InChI: InChI=1S/C23H22Cl2F4N2O3/c1-3-10-22(16-6-9-18(24)19(25)11-16,14-30(2)20(32)12-23(27,28)29)31(21(33)34)13-15-4-7-17(26)8-5-15/h3-9,11H,1,10,12-14H2,2H3,(H,33,34)/t22-/m1/s1
• InChIKey: YWCHYIHGQTVXDM-JOCHJYFZSA-N
• XLogP: 6.49
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.34
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(4-fluorophenyl)methyl]carbamic acid (CID 87858225) is [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(4-fluorophenyl)methyl]carbamic acid.

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

The canonical SMILES for [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(4-fluorophenyl)methyl]carbamic acid is C=CC[C@@](CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(Cc1ccc(F)cc1)C(=O)O.

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

The InChIKey is YWCHYIHGQTVXDM-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22Cl2F4N2O3/c1-3-10-22(16-6-9-18(24)19(25)11-16,14-30(2)20(32)12-23(27,28)29)31(21(33)34)13-15-4-7-17(26)8-5-15/h3-9,11H,1,10,12-14H2,2H3,(H,33,34)/t22-/m1/s1.

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

[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(4-fluorophenyl)methyl]carbamic acid has a molecular weight of 521.34 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(4-fluorophenyl)methyl]carbamic acid is sourced from PubChem (CID 87858225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).