2-[3-[3-(morpholine-4-carbonyloxy)propyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

C26H26F3N3O8S2 — CID 59692843

About 2-[3-[3-(morpholine-4-carbonyloxy)propyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

2-[3-[3-(morpholine-4-carbonyloxy)propyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 59692843) has the molecular formula C26H26F3N3O8S2 and a molecular weight of 629.63 g/mol. Its IUPAC name is 2-[3-[3-(morpholine-4-carbonyloxy)propyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[3-(morpholine-4-carbonyloxy)propyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
• PubChem CID: 59692843
• Molecular Formula: C26H26F3N3O8S2
• Molecular Weight: 629.63 g/mol
• Exact Mass: 629.11
• IUPAC Name: 2-[3-[3-(morpholine-4-carbonyloxy)propyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
• SMILES: O=C(OCCCc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)C(=O)O)c1)N1CCOCC1
• InChI: InChI=1S/C26H26F3N3O8S2/c27-26(28,29)21-14-19(30-40-21)20-6-7-22(41-20)42(36,37)31-25(23(33)34)15-18(25)17-5-1-3-16(13-17)4-2-10-39-24(35)32-8-11-38-12-9-32/h1,3,5-7,13-14,18,31H,2,4,8-12,15H2,(H,33,34)
• InChIKey: YYRJEQLHBWOMLP-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 148.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.63
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(morpholine-4-carbonyloxy)propyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?

The IUPAC name of 2-[3-[3-(morpholine-4-carbonyloxy)propyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 59692843) is 2-[3-[3-(morpholine-4-carbonyloxy)propyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-[3-[3-(morpholine-4-carbonyloxy)propyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?

The canonical SMILES for 2-[3-[3-(morpholine-4-carbonyloxy)propyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is O=C(OCCCc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)C(=O)O)c1)N1CCOCC1.

What is the InChIKey of 2-[3-[3-(morpholine-4-carbonyloxy)propyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?

The InChIKey is YYRJEQLHBWOMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O8S2/c27-26(28,29)21-14-19(30-40-21)20-6-7-22(41-20)42(36,37)31-25(23(33)34)15-18(25)17-5-1-3-16(13-17)4-2-10-39-24(35)32-8-11-38-12-9-32/h1,3,5-7,13-14,18,31H,2,4,8-12,15H2,(H,33,34).

What are the key properties of 2-[3-[3-(morpholine-4-carbonyloxy)propyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?

2-[3-[3-(morpholine-4-carbonyloxy)propyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 629.63 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(morpholine-4-carbonyloxy)propyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).