5-[[2-[4-[[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C27H23F6N5O3S — CID 77144899

About 5-[[2-[4-[[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[4-[[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 77144899) has the molecular formula C27H23F6N5O3S and a molecular weight of 611.57 g/mol. Its IUPAC name is 5-[[2-[4-[[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[4-[[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 77144899
• Molecular Formula: C27H23F6N5O3S
• Molecular Weight: 611.57 g/mol
• Exact Mass: 611.14
• IUPAC Name: 5-[[2-[4-[[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)o4)CC3)n2)S1
• InChI: InChI=1S/C27H23F6N5O3S/c28-26(29,30)17-9-16(10-18(11-17)27(31,32)33)21-2-1-20(41-21)14-34-13-15-4-7-38(8-5-15)24-35-6-3-19(36-24)12-22-23(39)37-25(40)42-22/h1-3,6,9-12,15,34H,4-5,7-8,13-14H2,(H,37,39,40)
• InChIKey: SORLEFMFRGYGRZ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 100.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.57
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[4-[[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 77144899) is 5-[[2-[4-[[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[2-[4-[[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-[4-[[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)o4)CC3)n2)S1.

What is the InChIKey of 5-[[2-[4-[[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is SORLEFMFRGYGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N5O3S/c28-26(29,30)17-9-16(10-18(11-17)27(31,32)33)21-2-1-20(41-21)14-34-13-15-4-7-38(8-5-15)24-35-6-3-19(36-24)12-22-23(39)37-25(40)42-22/h1-3,6,9-12,15,34H,4-5,7-8,13-14H2,(H,37,39,40).

What are the key properties of 5-[[2-[4-[[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[2-[4-[[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 611.57 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 77144899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).