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

C28H26F3N5O3S — CID 154062174

IUPAC5-[[2-[4-[[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4ccccc4-c4ccccc4OC(F)(F)F)CC3)n2)S1
InChIInChI=1S/C28H26F3N5O3S/c29-28(30,31)39-23-8-4-3-7-22(23)21-6-2-1-5-19(21)17-32-16-18-10-13-36(14-11-18)26-33-12-9-20(34-26)15-24-25(37)35-27(38)40-24/h1-9,12,15,18,32H,10-11,13-14,16-17H2,(H,35,37,38)
InChIKeyGJKGMPXYTQGYBF-UHFFFAOYSA-N
MW569.61 g/mol
LogP5.37
Rot. Bonds8

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

5-[[2-[4-[[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062174) has the molecular formula C28H26F3N5O3S and a molecular weight of 569.61 g/mol. Its IUPAC name is 5-[[2-[4-[[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[4-[[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID154062174
Molecular FormulaC28H26F3N5O3S
Molecular Weight569.61 g/mol
Exact Mass569.17
IUPAC Name5-[[2-[4-[[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4ccccc4-c4ccccc4OC(F)(F)F)CC3)n2)S1
InChIInChI=1S/C28H26F3N5O3S/c29-28(30,31)39-23-8-4-3-7-22(23)21-6-2-1-5-19(21)17-32-16-18-10-13-36(14-11-18)26-33-12-9-20(34-26)15-24-25(37)35-27(38)40-24/h1-9,12,15,18,32H,10-11,13-14,16-17H2,(H,35,37,38)
InChIKeyGJKGMPXYTQGYBF-UHFFFAOYSA-N
XLogP5.37
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.61
LogP ≤ 55.37
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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Related Compounds

6-(4-(2-methoxyphenyl)piperidin-1-yl)-1-methyl-4-(pyrimidin-4-yl)pyridin-2(1H)-one
CID 53322383
1-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727135
3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 117903302
US10202360, Example 290
CID 132033155
US10202360, Example 303
CID 132033201
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 993314
(E)-1-[4-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 178296443
3-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(2-pyridinylmethyl)propanamide
CID 1166581
N-[3-(1H-imidazol-1-yl)propyl]-2-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 3144648
2-({4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl}sulfanyl)-N-(2-methylphenyl)acetamide
CID 17023321
2,2,2-trifluoro-N-((1-(4-(6-methoxynaphthalen-2-yl)pyrimidin-2-yl)piperidin-4-yl)methyl)acetamide
CID 57584428
(Z)-tert-butyl (1-(1-(4-((2,4-dioxothiazolidin-5-ylidene)methyl)pyrimidin-2-yl)piperidin-4-yl)-3-oxo-3-((3-(trifluoromethoxy)benzyl)amino)propyl)carbamate
CID 58312838

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[4-[[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062174) is 5-[[2-[4-[[[2-[2-(trifluoromethoxy)phenyl]phenyl]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-(trifluoromethoxy)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[4-[[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4ccccc4-c4ccccc4OC(F)(F)F)CC3)n2)S1.
What is the InChIKey of 5-[[2-[4-[[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is GJKGMPXYTQGYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3S/c29-28(30,31)39-23-8-4-3-7-22(23)21-6-2-1-5-19(21)17-32-16-18-10-13-36(14-11-18)26-33-12-9-20(34-26)15-24-25(37)35-27(38)40-24/h1-9,12,15,18,32H,10-11,13-14,16-17H2,(H,35,37,38).
What are the key properties of 5-[[2-[4-[[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[4-[[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 569.61 g/mol, XLogP of 5.37, 8 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-(trifluoromethoxy)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).