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

C31H32Cl2F3N3O5 — CID 71552438

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

3-morpholin-4-ylpropyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate (PubChem CID 71552438) has the molecular formula C31H32Cl2F3N3O5 and a molecular weight of 654.51 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate.

Molecular Properties

• Compound Name: 3-morpholin-4-ylpropyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
• PubChem CID: 71552438
• Molecular Formula: C31H32Cl2F3N3O5
• Molecular Weight: 654.51 g/mol
• Exact Mass: 653.17
• IUPAC Name: 3-morpholin-4-ylpropyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
• SMILES: Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)OCCCN3CCOCC3)cc2)c(=O)n1C
• InChI: InChI=1S/C31H32Cl2F3N3O5/c1-19-17-22(31(34,35)36)26(29(41)38(19)2)21-9-7-20(8-10-21)18-25(37-28(40)27-23(32)5-3-6-24(27)33)30(42)44-14-4-11-39-12-15-43-16-13-39/h3,5-10,17,25H,4,11-16,18H2,1-2H3,(H,37,40)/t25-/m0/s1
• InChIKey: AZLNPEDDMCOQIM-VWLOTQADSA-N
• XLogP: 5.29
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.51
LogP ≤ 5	5.29
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 3-morpholin-4-ylpropyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?

The IUPAC name of 3-morpholin-4-ylpropyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate (CID 71552438) is 3-morpholin-4-ylpropyl (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 3-morpholin-4-ylpropyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?

The canonical SMILES for 3-morpholin-4-ylpropyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate is Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)OCCCN3CCOCC3)cc2)c(=O)n1C.

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

The InChIKey is AZLNPEDDMCOQIM-VWLOTQADSA-N. The full InChI is InChI=1S/C31H32Cl2F3N3O5/c1-19-17-22(31(34,35)36)26(29(41)38(19)2)21-9-7-20(8-10-21)18-25(37-28(40)27-23(32)5-3-6-24(27)33)30(42)44-14-4-11-39-12-15-43-16-13-39/h3,5-10,17,25H,4,11-16,18H2,1-2H3,(H,37,40)/t25-/m0/s1.

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

3-morpholin-4-ylpropyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate has a molecular weight of 654.51 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-morpholin-4-ylpropyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate is sourced from PubChem (CID 71552438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).