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

C32H26F6N6O2S — CID 154062460

IUPAC5-[[2-[4-[[[2-[2,4-bis(trifluoromethyl)phenyl]quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc5ccccc5nc4-c4ccc(C(F)(F)F)cc4C(F)(F)F)CC3)n2)S1
InChIInChI=1S/C32H26F6N6O2S/c33-31(34,35)21-5-6-23(24(14-21)32(36,37)38)27-20(13-19-3-1-2-4-25(19)42-27)17-39-16-18-8-11-44(12-9-18)29-40-10-7-22(41-29)15-26-28(45)43-30(46)47-26/h1-7,10,13-15,18,39H,8-9,11-12,16-17H2,(H,43,45,46)
InChIKeyUANZFXVVTDYWOI-UHFFFAOYSA-N
MW672.66 g/mol
LogP7.06
Rot. Bonds7

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

5-[[2-[4-[[[2-[2,4-bis(trifluoromethyl)phenyl]quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062460) has the molecular formula C32H26F6N6O2S and a molecular weight of 672.66 g/mol. Its IUPAC name is 5-[[2-[4-[[[2-[2,4-bis(trifluoromethyl)phenyl]quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[4-[[[2-[2,4-bis(trifluoromethyl)phenyl]quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID154062460
Molecular FormulaC32H26F6N6O2S
Molecular Weight672.66 g/mol
Exact Mass672.17
IUPAC Name5-[[2-[4-[[[2-[2,4-bis(trifluoromethyl)phenyl]quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc5ccccc5nc4-c4ccc(C(F)(F)F)cc4C(F)(F)F)CC3)n2)S1
InChIInChI=1S/C32H26F6N6O2S/c33-31(34,35)21-5-6-23(24(14-21)32(36,37)38)27-20(13-19-3-1-2-4-25(19)42-27)17-39-16-18-8-11-44(12-9-18)29-40-10-7-22(41-29)15-26-28(45)43-30(46)47-26/h1-7,10,13-15,18,39H,8-9,11-12,16-17H2,(H,43,45,46)
InChIKeyUANZFXVVTDYWOI-UHFFFAOYSA-N
XLogP7.06
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.66
LogP ≤ 57.06
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-[[[2-[2,4-bis(trifluoromethyl)phenyl]quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[4-[[[2-[2,4-bis(trifluoromethyl)phenyl]quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062460) is 5-[[2-[4-[[[2-[2,4-bis(trifluoromethyl)phenyl]quinolin-3-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-[[[2-[2,4-bis(trifluoromethyl)phenyl]quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[4-[[[2-[2,4-bis(trifluoromethyl)phenyl]quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc5ccccc5nc4-c4ccc(C(F)(F)F)cc4C(F)(F)F)CC3)n2)S1.
What is the InChIKey of 5-[[2-[4-[[[2-[2,4-bis(trifluoromethyl)phenyl]quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is UANZFXVVTDYWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F6N6O2S/c33-31(34,35)21-5-6-23(24(14-21)32(36,37)38)27-20(13-19-3-1-2-4-25(19)42-27)17-39-16-18-8-11-44(12-9-18)29-40-10-7-22(41-29)15-26-28(45)43-30(46)47-26/h1-7,10,13-15,18,39H,8-9,11-12,16-17H2,(H,43,45,46).
What are the key properties of 5-[[2-[4-[[[2-[2,4-bis(trifluoromethyl)phenyl]quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[4-[[[2-[2,4-bis(trifluoromethyl)phenyl]quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 672.66 g/mol, XLogP of 7.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[[[2-[2,4-bis(trifluoromethyl)phenyl]quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).