1-[2-oxo-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]propylamino]ethyl]cyclopentane-1-carboxylic acid

C28H29F3N4O5 — CID 162586968

About 1-[2-oxo-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]propylamino]ethyl]cyclopentane-1-carboxylic acid

1-[2-oxo-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]propylamino]ethyl]cyclopentane-1-carboxylic acid (PubChem CID 162586968) has the molecular formula C28H29F3N4O5 and a molecular weight of 558.56 g/mol. Its IUPAC name is 1-[2-oxo-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]propylamino]ethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-oxo-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]propylamino]ethyl]cyclopentane-1-carboxylic acid
• PubChem CID: 162586968
• Molecular Formula: C28H29F3N4O5
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.21
• IUPAC Name: 1-[2-oxo-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]propylamino]ethyl]cyclopentane-1-carboxylic acid
• SMILES: O=C(CC1(C(=O)O)CCCC1)NCCCNc1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cc1
• InChI: InChI=1S/C28H29F3N4O5/c29-28(30,31)23-22(35-25(40-23)18-7-2-1-3-8-18)24(37)34-20-11-9-19(10-12-20)32-15-6-16-33-21(36)17-27(26(38)39)13-4-5-14-27/h1-3,7-12,32H,4-6,13-17H2,(H,33,36)(H,34,37)(H,38,39)
• InChIKey: RHBQRNHVOCDJAN-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 133.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]propylamino]ethyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 1-[2-oxo-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]propylamino]ethyl]cyclopentane-1-carboxylic acid (CID 162586968) is 1-[2-oxo-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]propylamino]ethyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 1-[2-oxo-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]propylamino]ethyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 1-[2-oxo-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]propylamino]ethyl]cyclopentane-1-carboxylic acid is O=C(CC1(C(=O)O)CCCC1)NCCCNc1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cc1.

What is the InChIKey of 1-[2-oxo-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]propylamino]ethyl]cyclopentane-1-carboxylic acid?

The InChIKey is RHBQRNHVOCDJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O5/c29-28(30,31)23-22(35-25(40-23)18-7-2-1-3-8-18)24(37)34-20-11-9-19(10-12-20)32-15-6-16-33-21(36)17-27(26(38)39)13-4-5-14-27/h1-3,7-12,32H,4-6,13-17H2,(H,33,36)(H,34,37)(H,38,39).

What are the key properties of 1-[2-oxo-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]propylamino]ethyl]cyclopentane-1-carboxylic acid?

1-[2-oxo-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]propylamino]ethyl]cyclopentane-1-carboxylic acid has a molecular weight of 558.56 g/mol, XLogP of 5.57, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-oxo-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]propylamino]ethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 162586968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).