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

C28H26F3N5O3S — CID 154062173

IUPAC5-[[2-[4-[[[3-[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(CNCc4cccc(-c5ccccc5OC(F)(F)F)c4)CC3)n2)S1
InChIInChI=1S/C28H26F3N5O3S/c29-28(30,31)39-23-7-2-1-6-22(23)20-5-3-4-19(14-20)17-32-16-18-9-12-36(13-10-18)26-33-11-8-21(34-26)15-24-25(37)35-27(38)40-24/h1-8,11,14-15,18,32H,9-10,12-13,16-17H2,(H,35,37,38)
InChIKeyAYMIMUZGZHQRJE-UHFFFAOYSA-N
MW569.61 g/mol
LogP5.37
Rot. Bonds8

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

5-[[2-[4-[[[3-[2-(trifluoromethoxy)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062173) has the molecular formula C28H26F3N5O3S and a molecular weight of 569.61 g/mol. Its IUPAC name is 5-[[2-[4-[[[3-[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-[[[3-[2-(trifluoromethoxy)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID154062173
Molecular FormulaC28H26F3N5O3S
Molecular Weight569.61 g/mol
Exact Mass569.17
IUPAC Name5-[[2-[4-[[[3-[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(CNCc4cccc(-c5ccccc5OC(F)(F)F)c4)CC3)n2)S1
InChIInChI=1S/C28H26F3N5O3S/c29-28(30,31)39-23-7-2-1-6-22(23)20-5-3-4-19(14-20)17-32-16-18-9-12-36(13-10-18)26-33-11-8-21(34-26)15-24-25(37)35-27(38)40-24/h1-8,11,14-15,18,32H,9-10,12-13,16-17H2,(H,35,37,38)
InChIKeyAYMIMUZGZHQRJE-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'}

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

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Related Compounds

6-(3-(2-methoxyphenyl)piperidin-1-yl)-1-methyl-4-(pyrimidin-4-yl)pyridin-2(1H)-one
CID 53317125
4-[2-(Oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyridin-2-one
CID 71726642
US10202360, Example 290
CID 132033155
US10202360, Example 303
CID 132033201
US10202360, Example 302
CID 132033608
US11780845, Example 47
CID 155308720
US11780845, Example 594
CID 155309197
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 993314
4-[3-({[4-(Difluoromethyl)-6-methyl-2-pyrimidinyl]sulfanyl}methyl)-4-methoxyphenyl]-2-methyl-5-oxo-N-(2-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
CID 3487630
2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 4773830
4-[3-[2-(Trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carboxamide
CID 9906833
1,3-dimethyl-2,4,6-trioxo-N-[4-[5-phenyl-4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]-1,3-diazinane-5-carboxamide
CID 20133976

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[[3-[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-[[[3-[2-(trifluoromethoxy)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062173) is 5-[[2-[4-[[[3-[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-[[[3-[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-[[[3-[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(CNCc4cccc(-c5ccccc5OC(F)(F)F)c4)CC3)n2)S1.
What is the InChIKey of 5-[[2-[4-[[[3-[2-(trifluoromethoxy)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is AYMIMUZGZHQRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3S/c29-28(30,31)39-23-7-2-1-6-22(23)20-5-3-4-19(14-20)17-32-16-18-9-12-36(13-10-18)26-33-11-8-21(34-26)15-24-25(37)35-27(38)40-24/h1-8,11,14-15,18,32H,9-10,12-13,16-17H2,(H,35,37,38).
What are the key properties of 5-[[2-[4-[[[3-[2-(trifluoromethoxy)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[4-[[[3-[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-[[[3-[2-(trifluoromethoxy)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).