5-[[2-[4-[[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C27H25F3N6O2S — CID 77144815

IUPAC5-[[2-[4-[[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cccc(-c5ccccc5C(F)(F)F)n4)CC3)n2)S1
InChIInChI=1S/C27H25F3N6O2S/c28-27(29,30)21-6-2-1-5-20(21)22-7-3-4-19(33-22)16-31-15-17-9-12-36(13-10-17)25-32-11-8-18(34-25)14-23-24(37)35-26(38)39-23/h1-8,11,14,17,31H,9-10,12-13,15-16H2,(H,35,37,38)
InChIKeyWTWSXTYVMQXPML-UHFFFAOYSA-N
MW554.60 g/mol
LogP4.89
Rot. Bonds7

About 5-[[2-[4-[[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[4-[[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 77144815) has the molecular formula C27H25F3N6O2S and a molecular weight of 554.60 g/mol. Its IUPAC name is 5-[[2-[4-[[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[4-[[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID77144815
Molecular FormulaC27H25F3N6O2S
Molecular Weight554.60 g/mol
Exact Mass554.17
IUPAC Name5-[[2-[4-[[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cccc(-c5ccccc5C(F)(F)F)n4)CC3)n2)S1
InChIInChI=1S/C27H25F3N6O2S/c28-27(29,30)21-6-2-1-5-20(21)22-7-3-4-19(33-22)16-31-15-17-9-12-36(13-10-17)25-32-11-8-18(34-25)14-23-24(37)35-26(38)39-23/h1-8,11,14,17,31H,9-10,12-13,15-16H2,(H,35,37,38)
InChIKeyWTWSXTYVMQXPML-UHFFFAOYSA-N
XLogP4.89
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[4-[[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 77144815) is 5-[[2-[4-[[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[4-[[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[4-[[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cccc(-c5ccccc5C(F)(F)F)n4)CC3)n2)S1.
What is the InChIKey of 5-[[2-[4-[[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WTWSXTYVMQXPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2S/c28-27(29,30)21-6-2-1-5-20(21)22-7-3-4-19(33-22)16-31-15-17-9-12-36(13-10-17)25-32-11-8-18(34-25)14-23-24(37)35-26(38)39-23/h1-8,11,14,17,31H,9-10,12-13,15-16H2,(H,35,37,38).
What are the key properties of 5-[[2-[4-[[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[4-[[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 554.60 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 77144815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).