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

C23H21Cl2F5N2O3 — CID 58696285

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

(3,4-difluorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate (PubChem CID 58696285) has the molecular formula C23H21Cl2F5N2O3 and a molecular weight of 539.33 g/mol. Its IUPAC name is (3,4-difluorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (3,4-difluorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate
• PubChem CID: 58696285
• Molecular Formula: C23H21Cl2F5N2O3
• Molecular Weight: 539.33 g/mol
• Exact Mass: 538.08
• IUPAC Name: (3,4-difluorophenyl) 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)Oc1ccc(F)c(F)c1
• InChI: InChI=1S/C23H21Cl2F5N2O3/c1-4-9-22(14-5-7-16(24)17(25)10-14,13-31(2)20(33)12-23(28,29)30)32(3)21(34)35-15-6-8-18(26)19(27)11-15/h4-8,10-11H,1,9,12-13H2,2-3H3/t22-/m1/s1
• InChIKey: NDTXCGLYUBXAOD-JOCHJYFZSA-N
• XLogP: 6.58
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.33
LogP ≤ 5	6.58
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 (3,4-difluorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate?

The IUPAC name of (3,4-difluorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate (CID 58696285) is (3,4-difluorophenyl) 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 (3,4-difluorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate?

The canonical SMILES for (3,4-difluorophenyl) 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)Oc1ccc(F)c(F)c1.

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

The InChIKey is NDTXCGLYUBXAOD-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21Cl2F5N2O3/c1-4-9-22(14-5-7-16(24)17(25)10-14,13-31(2)20(33)12-23(28,29)30)32(3)21(34)35-15-6-8-18(26)19(27)11-15/h4-8,10-11H,1,9,12-13H2,2-3H3/t22-/m1/s1.

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

(3,4-difluorophenyl) 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 539.33 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-difluorophenyl) 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 58696285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).