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

C29H28ClF3N2O6 — CID 10282026

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

1-acetyloxyethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate (PubChem CID 10282026) has the molecular formula C29H28ClF3N2O6 and a molecular weight of 593.00 g/mol. Its IUPAC name is 1-acetyloxyethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate.

Molecular Properties

• Compound Name: 1-acetyloxyethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
• PubChem CID: 10282026
• Molecular Formula: C29H28ClF3N2O6
• Molecular Weight: 593.00 g/mol
• Exact Mass: 592.16
• IUPAC Name: 1-acetyloxyethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
• SMILES: CC(=O)OC(C)OC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)NC(=O)c1c(C)cccc1Cl
• InChI: InChI=1S/C29H28ClF3N2O6/c1-15-7-6-8-22(30)24(15)26(37)34-23(28(39)41-18(4)40-17(3)36)14-19-9-11-20(12-10-19)25-21(29(31,32)33)13-16(2)35(5)27(25)38/h6-13,18,23H,14H2,1-5H3,(H,34,37)/t18?,23-/m0/s1
• InChIKey: PQRIFCAWBVWBTG-IMMUGOHXSA-N
• XLogP: 5.13
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.00
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-acetyloxyethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate (CID 10282026) is 1-acetyloxyethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate.

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

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

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

The InChIKey is PQRIFCAWBVWBTG-IMMUGOHXSA-N. The full InChI is InChI=1S/C29H28ClF3N2O6/c1-15-7-6-8-22(30)24(15)26(37)34-23(28(39)41-18(4)40-17(3)36)14-19-9-11-20(12-10-19)25-21(29(31,32)33)13-16(2)35(5)27(25)38/h6-13,18,23H,14H2,1-5H3,(H,34,37)/t18?,23-/m0/s1.

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

1-acetyloxyethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate has a molecular weight of 593.00 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyloxyethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate is sourced from PubChem (CID 10282026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).