1-[[(5R)-5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-phenylurea

C26H24ClF4N7O5S — CID 99651076

About 1-[[(5R)-5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-phenylurea

1-[[(5R)-5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-phenylurea (PubChem CID 99651076) has the molecular formula C26H24ClF4N7O5S and a molecular weight of 658.03 g/mol. Its IUPAC name is 1-[[(5R)-5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[[(5R)-5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-phenylurea
• PubChem CID: 99651076
• Molecular Formula: C26H24ClF4N7O5S
• Molecular Weight: 658.03 g/mol
• Exact Mass: 657.12
• IUPAC Name: 1-[[(5R)-5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-phenylurea
• SMILES: O=C(NNC(=O)C1=NO[C@@H](CN(CCNc2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2ccc(F)cc2)C1)Nc1ccccc1
• InChI: InChI=1S/C26H24ClF4N7O5S/c27-21-12-16(26(29,30)31)14-33-23(21)32-10-11-38(44(41,42)20-8-6-17(28)7-9-20)15-19-13-22(37-43-19)24(39)35-36-25(40)34-18-4-2-1-3-5-18/h1-9,12,14,19H,10-11,13,15H2,(H,32,33)(H,35,39)(H2,34,36,40)/t19-/m1/s1
• InChIKey: WXOOKKXNXFRLGZ-LJQANCHMSA-N
• XLogP: 3.99
• TPSA: 154.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.03
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(5R)-5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-phenylurea?

The IUPAC name of 1-[[(5R)-5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-phenylurea (CID 99651076) is 1-[[(5R)-5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-phenylurea.

What is the SMILES notation for 1-[[(5R)-5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-phenylurea?

The canonical SMILES for 1-[[(5R)-5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-phenylurea is O=C(NNC(=O)C1=NO[C@@H](CN(CCNc2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2ccc(F)cc2)C1)Nc1ccccc1.

What is the InChIKey of 1-[[(5R)-5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-phenylurea?

The InChIKey is WXOOKKXNXFRLGZ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H24ClF4N7O5S/c27-21-12-16(26(29,30)31)14-33-23(21)32-10-11-38(44(41,42)20-8-6-17(28)7-9-20)15-19-13-22(37-43-19)24(39)35-36-25(40)34-18-4-2-1-3-5-18/h1-9,12,14,19H,10-11,13,15H2,(H,32,33)(H,35,39)(H2,34,36,40)/t19-/m1/s1.

What are the key properties of 1-[[(5R)-5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-phenylurea?

1-[[(5R)-5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-phenylurea has a molecular weight of 658.03 g/mol, XLogP of 3.99, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(5R)-5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-phenylurea is sourced from PubChem (CID 99651076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).