3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

C38H47F4N7O5S — CID 170749334

About 3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 170749334) has the molecular formula C38H47F4N7O5S and a molecular weight of 789.90 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
• PubChem CID: 170749334
• Molecular Formula: C38H47F4N7O5S
• Molecular Weight: 789.90 g/mol
• Exact Mass: 789.33
• IUPAC Name: 3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
• SMILES: O=C1CCC(Nc2ccc(N3CCN(CCN4CCC(COc5cc(F)c6c(=O)[nH]c(CSC7CCOCC7)nc6c5)CC4)CC3)c(C(F)(F)F)c2)C(=O)N1
• InChI: InChI=1S/C38H47F4N7O5S/c39-29-20-26(21-31-35(29)37(52)45-33(44-31)23-55-27-7-17-53-18-8-27)54-22-24-5-9-47(10-6-24)11-12-48-13-15-49(16-14-48)32-3-1-25(19-28(32)38(40,41)42)43-30-2-4-34(50)46-36(30)51/h1,3,19-21,24,27,30,43H,2,4-18,22-23H2,(H,44,45,52)(H,46,50,51)
• InChIKey: XWADNNPRYMEARJ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 132.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.90
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 170749334) is 3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is O=C1CCC(Nc2ccc(N3CCN(CCN4CCC(COc5cc(F)c6c(=O)[nH]c(CSC7CCOCC7)nc6c5)CC4)CC3)c(C(F)(F)F)c2)C(=O)N1.

What is the InChIKey of 3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?

The InChIKey is XWADNNPRYMEARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F4N7O5S/c39-29-20-26(21-31-35(29)37(52)45-33(44-31)23-55-27-7-17-53-18-8-27)54-22-24-5-9-47(10-6-24)11-12-48-13-15-49(16-14-48)32-3-1-25(19-28(32)38(40,41)42)43-30-2-4-34(50)46-36(30)51/h1,3,19-21,24,27,30,43H,2,4-18,22-23H2,(H,44,45,52)(H,46,50,51).

What are the key properties of 3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?

3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 789.90 g/mol, XLogP of 4.62, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 170749334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).