(4S,7S)-8-(4-chlorophenyl)-7-[[2-(3,5-dichlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-4-propan-2-yl-N-(3,3,3-trifluoropropyl)octanamide

C28H28Cl3F5N2O5 — CID 147541700

About (4S,7S)-8-(4-chlorophenyl)-7-[[2-(3,5-dichlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-4-propan-2-yl-N-(3,3,3-trifluoropropyl)octanamide

(4S,7S)-8-(4-chlorophenyl)-7-[[2-(3,5-dichlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-4-propan-2-yl-N-(3,3,3-trifluoropropyl)octanamide (PubChem CID 147541700) has the molecular formula C28H28Cl3F5N2O5 and a molecular weight of 673.89 g/mol. Its IUPAC name is (4S,7S)-8-(4-chlorophenyl)-7-[[2-(3,5-dichlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-4-propan-2-yl-N-(3,3,3-trifluoropropyl)octanamide.

Molecular Properties

• Compound Name: (4S,7S)-8-(4-chlorophenyl)-7-[[2-(3,5-dichlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-4-propan-2-yl-N-(3,3,3-trifluoropropyl)octanamide
• PubChem CID: 147541700
• Molecular Formula: C28H28Cl3F5N2O5
• Molecular Weight: 673.89 g/mol
• Exact Mass: 672.10
• IUPAC Name: (4S,7S)-8-(4-chlorophenyl)-7-[[2-(3,5-dichlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-4-propan-2-yl-N-(3,3,3-trifluoropropyl)octanamide
• SMILES: CC(C)[C@H](CC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)COc1cc(Cl)cc(Cl)c1)C(=O)C(F)(F)C(=O)NCCC(F)(F)F
• InChI: InChI=1S/C28H28Cl3F5N2O5/c1-15(2)21(25(41)28(35,36)26(42)37-8-7-27(32,33)34)13-23(39)22(9-16-3-5-17(29)6-4-16)38-24(40)14-43-20-11-18(30)10-19(31)12-20/h3-6,10-12,15,21-22H,7-9,13-14H2,1-2H3,(H,37,42)(H,38,40)/t21-,22-/m0/s1
• InChIKey: FPAQTMSZXVNLMC-VXKWHMMOSA-N
• XLogP: 6.26
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.89
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-8-(4-chlorophenyl)-7-[[2-(3,5-dichlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-4-propan-2-yl-N-(3,3,3-trifluoropropyl)octanamide?

The IUPAC name of (4S,7S)-8-(4-chlorophenyl)-7-[[2-(3,5-dichlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-4-propan-2-yl-N-(3,3,3-trifluoropropyl)octanamide (CID 147541700) is (4S,7S)-8-(4-chlorophenyl)-7-[[2-(3,5-dichlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-4-propan-2-yl-N-(3,3,3-trifluoropropyl)octanamide.

What is the SMILES notation for (4S,7S)-8-(4-chlorophenyl)-7-[[2-(3,5-dichlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-4-propan-2-yl-N-(3,3,3-trifluoropropyl)octanamide?

The canonical SMILES for (4S,7S)-8-(4-chlorophenyl)-7-[[2-(3,5-dichlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-4-propan-2-yl-N-(3,3,3-trifluoropropyl)octanamide is CC(C)[C@H](CC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)COc1cc(Cl)cc(Cl)c1)C(=O)C(F)(F)C(=O)NCCC(F)(F)F.

What is the InChIKey of (4S,7S)-8-(4-chlorophenyl)-7-[[2-(3,5-dichlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-4-propan-2-yl-N-(3,3,3-trifluoropropyl)octanamide?

The InChIKey is FPAQTMSZXVNLMC-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H28Cl3F5N2O5/c1-15(2)21(25(41)28(35,36)26(42)37-8-7-27(32,33)34)13-23(39)22(9-16-3-5-17(29)6-4-16)38-24(40)14-43-20-11-18(30)10-19(31)12-20/h3-6,10-12,15,21-22H,7-9,13-14H2,1-2H3,(H,37,42)(H,38,40)/t21-,22-/m0/s1.

What are the key properties of (4S,7S)-8-(4-chlorophenyl)-7-[[2-(3,5-dichlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-4-propan-2-yl-N-(3,3,3-trifluoropropyl)octanamide?

(4S,7S)-8-(4-chlorophenyl)-7-[[2-(3,5-dichlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-4-propan-2-yl-N-(3,3,3-trifluoropropyl)octanamide has a molecular weight of 673.89 g/mol, XLogP of 6.26, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-8-(4-chlorophenyl)-7-[[2-(3,5-dichlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-4-propan-2-yl-N-(3,3,3-trifluoropropyl)octanamide is sourced from PubChem (CID 147541700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).