2-morpholin-4-ylethyl 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoate

C34H39F2N3O5 — CID 74222892

About 2-morpholin-4-ylethyl 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoate

2-morpholin-4-ylethyl 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoate (PubChem CID 74222892) has the molecular formula C34H39F2N3O5 and a molecular weight of 607.70 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoate.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoate
• PubChem CID: 74222892
• Molecular Formula: C34H39F2N3O5
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.29
• IUPAC Name: 2-morpholin-4-ylethyl 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoate
• SMILES: C=C(C)C[C@@H](NC(=O)c1cc(COc2cc(F)ccc2F)ccc1CCC(=O)OCCN1CCOCC1)c1ccnc(C)c1
• InChI: InChI=1S/C34H39F2N3O5/c1-23(2)18-31(27-10-11-37-24(3)19-27)38-34(41)29-20-25(22-44-32-21-28(35)7-8-30(32)36)4-5-26(29)6-9-33(40)43-17-14-39-12-15-42-16-13-39/h4-5,7-8,10-11,19-21,31H,1,6,9,12-18,22H2,2-3H3,(H,38,41)/t31-/m1/s1
• InChIKey: SHUPZHWNYIOUJW-WJOKGBTCSA-N
• XLogP: 5.49
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoate?

The IUPAC name of 2-morpholin-4-ylethyl 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoate (CID 74222892) is 2-morpholin-4-ylethyl 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoate.

What is the SMILES notation for 2-morpholin-4-ylethyl 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoate?

The canonical SMILES for 2-morpholin-4-ylethyl 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoate is C=C(C)C[C@@H](NC(=O)c1cc(COc2cc(F)ccc2F)ccc1CCC(=O)OCCN1CCOCC1)c1ccnc(C)c1.

What is the InChIKey of 2-morpholin-4-ylethyl 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoate?

The InChIKey is SHUPZHWNYIOUJW-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H39F2N3O5/c1-23(2)18-31(27-10-11-37-24(3)19-27)38-34(41)29-20-25(22-44-32-21-28(35)7-8-30(32)36)4-5-26(29)6-9-33(40)43-17-14-39-12-15-42-16-13-39/h4-5,7-8,10-11,19-21,31H,1,6,9,12-18,22H2,2-3H3,(H,38,41)/t31-/m1/s1.

What are the key properties of 2-morpholin-4-ylethyl 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoate?

2-morpholin-4-ylethyl 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoate has a molecular weight of 607.70 g/mol, XLogP of 5.49, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoate is sourced from PubChem (CID 74222892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).