2-acetyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate

C28H25Cl2F3N2O6 — CID 70142429

About 2-acetyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate

2-acetyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate (PubChem CID 70142429) has the molecular formula C28H25Cl2F3N2O6 and a molecular weight of 613.42 g/mol. Its IUPAC name is 2-acetyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate.

Molecular Properties

• Compound Name: 2-acetyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
• PubChem CID: 70142429
• Molecular Formula: C28H25Cl2F3N2O6
• Molecular Weight: 613.42 g/mol
• Exact Mass: 612.10
• IUPAC Name: 2-acetyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
• SMILES: CC(=O)OCCOC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C28H25Cl2F3N2O6/c1-15-13-19(28(31,32)33)23(26(38)35(15)3)18-9-7-17(8-10-18)14-22(27(39)41-12-11-40-16(2)36)34-25(37)24-20(29)5-4-6-21(24)30/h4-10,13,22H,11-12,14H2,1-3H3,(H,34,37)/t22-/m0/s1
• InChIKey: XWFPGGKOXJXWHT-QFIPXVFZSA-N
• XLogP: 5.13
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.42
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?

The IUPAC name of 2-acetyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate (CID 70142429) is 2-acetyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate.

What is the SMILES notation for 2-acetyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?

The canonical SMILES for 2-acetyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate is CC(=O)OCCOC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of 2-acetyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?

The InChIKey is XWFPGGKOXJXWHT-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H25Cl2F3N2O6/c1-15-13-19(28(31,32)33)23(26(38)35(15)3)18-9-7-17(8-10-18)14-22(27(39)41-12-11-40-16(2)36)34-25(37)24-20(29)5-4-6-21(24)30/h4-10,13,22H,11-12,14H2,1-3H3,(H,34,37)/t22-/m0/s1.

What are the key properties of 2-acetyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?

2-acetyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate has a molecular weight of 613.42 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate is sourced from PubChem (CID 70142429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).