3-[6-[1-[3-[4-[[5-(difluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C30H37F2N7O6S — CID 178017667

About 3-[6-[1-[3-[4-[[5-(difluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[6-[1-[3-[4-[[5-(difluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 178017667) has the molecular formula C30H37F2N7O6S and a molecular weight of 661.73 g/mol. Its IUPAC name is 3-[6-[1-[3-[4-[[5-(difluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[3-[4-[[5-(difluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• PubChem CID: 178017667
• Molecular Formula: C30H37F2N7O6S
• Molecular Weight: 661.73 g/mol
• Exact Mass: 661.25
• IUPAC Name: 3-[6-[1-[3-[4-[[5-(difluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(n2c(=O)oc3cc(C4CCN(CCCS(=O)(=O)N5CCC(Nc6ncc(C(F)F)cn6)CC5)CC4)ccc32)C(=O)N1
• InChI: InChI=1S/C30H37F2N7O6S/c31-27(32)21-17-33-29(34-18-21)35-22-8-13-38(14-9-22)46(43,44)15-1-10-37-11-6-19(7-12-37)20-2-3-23-25(16-20)45-30(42)39(23)24-4-5-26(40)36-28(24)41/h2-3,16-19,22,24,27H,1,4-15H2,(H,33,34,35)(H,36,40,41)
• InChIKey: NBRLOACOSMCJNW-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 159.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.73
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[3-[4-[[5-(difluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[3-[4-[[5-(difluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 178017667) is 3-[6-[1-[3-[4-[[5-(difluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[3-[4-[[5-(difluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[3-[4-[[5-(difluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is O=C1CCC(n2c(=O)oc3cc(C4CCN(CCCS(=O)(=O)N5CCC(Nc6ncc(C(F)F)cn6)CC5)CC4)ccc32)C(=O)N1.

What is the InChIKey of 3-[6-[1-[3-[4-[[5-(difluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The InChIKey is NBRLOACOSMCJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N7O6S/c31-27(32)21-17-33-29(34-18-21)35-22-8-13-38(14-9-22)46(43,44)15-1-10-37-11-6-19(7-12-37)20-2-3-23-25(16-20)45-30(42)39(23)24-4-5-26(40)36-28(24)41/h2-3,16-19,22,24,27H,1,4-15H2,(H,33,34,35)(H,36,40,41).

What are the key properties of 3-[6-[1-[3-[4-[[5-(difluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

3-[6-[1-[3-[4-[[5-(difluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 661.73 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[3-[4-[[5-(difluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 178017667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).