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

C24H24Cl4F2N2O3 — CID 142995618

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

(3,4-dichlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[3,3-difluorobutanoyl(methyl)amino]pent-4-en-2-yl]-N-methylcarbamate (PubChem CID 142995618) has the molecular formula C24H24Cl4F2N2O3 and a molecular weight of 568.28 g/mol. Its IUPAC name is (3,4-dichlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[3,3-difluorobutanoyl(methyl)amino]pent-4-en-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (3,4-dichlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[3,3-difluorobutanoyl(methyl)amino]pent-4-en-2-yl]-N-methylcarbamate
• PubChem CID: 142995618
• Molecular Formula: C24H24Cl4F2N2O3
• Molecular Weight: 568.28 g/mol
• Exact Mass: 566.05
• IUPAC Name: (3,4-dichlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[3,3-difluorobutanoyl(methyl)amino]pent-4-en-2-yl]-N-methylcarbamate
• SMILES: C=CC[C@@](CN(C)C(=O)CC(C)(F)F)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)Oc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H24Cl4F2N2O3/c1-5-10-24(15-6-8-17(25)19(27)11-15,14-31(3)21(33)13-23(2,29)30)32(4)22(34)35-16-7-9-18(26)20(28)12-16/h5-9,11-12H,1,10,13-14H2,2-4H3/t24-/m1/s1
• InChIKey: KCQIJQZFWNPPFP-XMMPIXPASA-N
• XLogP: 7.71
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.28
LogP ≤ 5	7.71
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-dichlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[3,3-difluorobutanoyl(methyl)amino]pent-4-en-2-yl]-N-methylcarbamate?

The IUPAC name of (3,4-dichlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[3,3-difluorobutanoyl(methyl)amino]pent-4-en-2-yl]-N-methylcarbamate (CID 142995618) is (3,4-dichlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[3,3-difluorobutanoyl(methyl)amino]pent-4-en-2-yl]-N-methylcarbamate.

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

The canonical SMILES for (3,4-dichlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[3,3-difluorobutanoyl(methyl)amino]pent-4-en-2-yl]-N-methylcarbamate is C=CC[C@@](CN(C)C(=O)CC(C)(F)F)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)Oc1ccc(Cl)c(Cl)c1.

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

The InChIKey is KCQIJQZFWNPPFP-XMMPIXPASA-N. The full InChI is InChI=1S/C24H24Cl4F2N2O3/c1-5-10-24(15-6-8-17(25)19(27)11-15,14-31(3)21(33)13-23(2,29)30)32(4)22(34)35-16-7-9-18(26)20(28)12-16/h5-9,11-12H,1,10,13-14H2,2-4H3/t24-/m1/s1.

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

(3,4-dichlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[3,3-difluorobutanoyl(methyl)amino]pent-4-en-2-yl]-N-methylcarbamate has a molecular weight of 568.28 g/mol, XLogP of 7.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-dichlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[3,3-difluorobutanoyl(methyl)amino]pent-4-en-2-yl]-N-methylcarbamate is sourced from PubChem (CID 142995618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).