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

C23H21Cl2F5N2O3 — CID 87858208

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

[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(3,4-difluorophenyl)methyl]carbamic acid (PubChem CID 87858208) has the molecular formula C23H21Cl2F5N2O3 and a molecular weight of 539.33 g/mol. Its IUPAC name is [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(3,4-difluorophenyl)methyl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(3,4-difluorophenyl)methyl]carbamic acid
• PubChem CID: 87858208
• Molecular Formula: C23H21Cl2F5N2O3
• Molecular Weight: 539.33 g/mol
• Exact Mass: 538.08
• IUPAC Name: [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(3,4-difluorophenyl)methyl]carbamic acid
• SMILES: C=CC[C@@](CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(Cc1ccc(F)c(F)c1)C(=O)O
• InChI: InChI=1S/C23H21Cl2F5N2O3/c1-3-8-22(15-5-6-16(24)17(25)10-15,13-31(2)20(33)11-23(28,29)30)32(21(34)35)12-14-4-7-18(26)19(27)9-14/h3-7,9-10H,1,8,11-13H2,2H3,(H,34,35)/t22-/m1/s1
• InChIKey: XFXWRUKTQPWKSW-JOCHJYFZSA-N
• XLogP: 6.63
• 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	539.33
LogP ≤ 5	6.63
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]-[(3,4-difluorophenyl)methyl]carbamic acid?

The IUPAC name of [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(3,4-difluorophenyl)methyl]carbamic acid (CID 87858208) is [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(3,4-difluorophenyl)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]-[(3,4-difluorophenyl)methyl]carbamic acid?

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

The InChIKey is XFXWRUKTQPWKSW-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21Cl2F5N2O3/c1-3-8-22(15-5-6-16(24)17(25)10-15,13-31(2)20(33)11-23(28,29)30)32(21(34)35)12-14-4-7-18(26)19(27)9-14/h3-7,9-10H,1,8,11-13H2,2H3,(H,34,35)/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]-[(3,4-difluorophenyl)methyl]carbamic acid?

[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(3,4-difluorophenyl)methyl]carbamic acid has a molecular weight of 539.33 g/mol, XLogP of 6.63, 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]-[(3,4-difluorophenyl)methyl]carbamic acid is sourced from PubChem (CID 87858208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).