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

C23H21Cl4F3N2O3 — CID 87858220

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

(2,3-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid (PubChem CID 87858220) has the molecular formula C23H21Cl4F3N2O3 and a molecular weight of 572.24 g/mol. Its IUPAC name is (2,3-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid.

Molecular Properties

• Compound Name: (2,3-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid
• PubChem CID: 87858220
• Molecular Formula: C23H21Cl4F3N2O3
• Molecular Weight: 572.24 g/mol
• Exact Mass: 570.03
• IUPAC Name: (2,3-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid
• SMILES: C=CC[C@@](CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(Cc1cccc(Cl)c1Cl)C(=O)O
• InChI: InChI=1S/C23H21Cl4F3N2O3/c1-3-9-22(15-7-8-16(24)18(26)10-15,13-31(2)19(33)11-23(28,29)30)32(21(34)35)12-14-5-4-6-17(25)20(14)27/h3-8,10H,1,9,11-13H2,2H3,(H,34,35)/t22-/m1/s1
• InChIKey: LAXJRQUKIDWEMU-JOCHJYFZSA-N
• XLogP: 7.66
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.24
LogP ≤ 5	7.66
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 (2,3-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid?

The IUPAC name of (2,3-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid (CID 87858220) is (2,3-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid.

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

The canonical SMILES for (2,3-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid is C=CC[C@@](CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(Cc1cccc(Cl)c1Cl)C(=O)O.

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

The InChIKey is LAXJRQUKIDWEMU-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21Cl4F3N2O3/c1-3-9-22(15-7-8-16(24)18(26)10-15,13-31(2)19(33)11-23(28,29)30)32(21(34)35)12-14-5-4-6-17(25)20(14)27/h3-8,10H,1,9,11-13H2,2H3,(H,34,35)/t22-/m1/s1.

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

(2,3-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid has a molecular weight of 572.24 g/mol, XLogP of 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid is sourced from PubChem (CID 87858220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).