3-[[1-(3,5-difluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

C25H25F2N5O8 — CID 23903778

About 3-[[1-(3,5-difluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

3-[[1-(3,5-difluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 23903778) has the molecular formula C25H25F2N5O8 and a molecular weight of 561.50 g/mol. Its IUPAC name is 3-[[1-(3,5-difluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-(3,5-difluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• PubChem CID: 23903778
• Molecular Formula: C25H25F2N5O8
• Molecular Weight: 561.50 g/mol
• Exact Mass: 561.17
• IUPAC Name: 3-[[1-(3,5-difluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• SMILES: O=C(O)CC(NC(=O)C1N(C(=O)c2cc(F)cc(F)c2)CCN1C(=O)N1CCOCC1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H25F2N5O8/c26-17-10-16(11-18(27)13-17)24(36)30-4-5-31(25(37)29-6-8-40-9-7-29)23(30)22(35)28-20(14-21(33)34)15-2-1-3-19(12-15)32(38)39/h1-3,10-13,20,23H,4-9,14H2,(H,28,35)(H,33,34)
• InChIKey: DHOQOMBSSNMCFK-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 162.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.50
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,5-difluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The IUPAC name of 3-[[1-(3,5-difluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (CID 23903778) is 3-[[1-(3,5-difluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

What is the SMILES notation for 3-[[1-(3,5-difluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The canonical SMILES for 3-[[1-(3,5-difluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is O=C(O)CC(NC(=O)C1N(C(=O)c2cc(F)cc(F)c2)CCN1C(=O)N1CCOCC1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-[[1-(3,5-difluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The InChIKey is DHOQOMBSSNMCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O8/c26-17-10-16(11-18(27)13-17)24(36)30-4-5-31(25(37)29-6-8-40-9-7-29)23(30)22(35)28-20(14-21(33)34)15-2-1-3-19(12-15)32(38)39/h1-3,10-13,20,23H,4-9,14H2,(H,28,35)(H,33,34).

What are the key properties of 3-[[1-(3,5-difluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

3-[[1-(3,5-difluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 561.50 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(3,5-difluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 23903778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).