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

C28H26F3N5O3S — CID 159837264

IUPAC(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccnc4-c4cccc(OC(F)(F)F)c4)CC3)n2)S1
InChIInChI=1S/C28H26F3N5O3S/c29-28(30,31)39-22-5-1-3-18(14-22)25-19(4-2-11-33-25)16-34-20-8-6-17(7-9-20)13-24-32-12-10-21(35-24)15-23-26(37)36-27(38)40-23/h1-5,10-12,14-15,17,20,34H,6-9,13,16H2,(H,36,37,38)/b23-15-
InChIKeyQFYLEBOIRSFWGO-HAHDFKILSA-N
MW569.61 g/mol
LogP5.65
Rot. Bonds8

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

(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 159837264) has the molecular formula C28H26F3N5O3S and a molecular weight of 569.61 g/mol. Its IUPAC name is (5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID159837264
Molecular FormulaC28H26F3N5O3S
Molecular Weight569.61 g/mol
Exact Mass569.17
IUPAC Name(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccnc4-c4cccc(OC(F)(F)F)c4)CC3)n2)S1
InChIInChI=1S/C28H26F3N5O3S/c29-28(30,31)39-22-5-1-3-18(14-22)25-19(4-2-11-33-25)16-34-20-8-6-17(7-9-20)13-24-32-12-10-21(35-24)15-23-26(37)36-27(38)40-23/h1-5,10-12,14-15,17,20,34H,6-9,13,16H2,(H,36,37,38)/b23-15-
InChIKeyQFYLEBOIRSFWGO-HAHDFKILSA-N
XLogP5.65
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.61
LogP ≤ 55.65
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 (5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methoxybenzyl)-2-(2-pyridinyl)-4-(trifluoromethyl)-5-pyrimidinecarboxamide
CID 1485637
2-amino-N-[4-[[3-[6-methyl-5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyrimidine-5-carboxamide
CID 71544468
US11780845, Example 514
CID 155309234
US11780845, Example 600
CID 155310693
N-[4-({4-[5-(3-methoxyphenyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)phenyl]acetamide
CID 42472444
N-[1-(3-methoxyphenyl)ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 49830709
4-[2-Amino-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1-benzylpyridin-2-one
CID 171485680
N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-pyridin-3-ylpyrimidin-4-amine
CID 71465418
N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-(2-methyl-4-pyridinyl)pyrimidin-4-amine
CID 127036129
N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-pyridin-4-ylpyrimidin-4-amine
CID 127036541
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 993314
US11780845, Example 169
CID 155308921

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 159837264) is (5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccnc4-c4cccc(OC(F)(F)F)c4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QFYLEBOIRSFWGO-HAHDFKILSA-N. The full InChI is InChI=1S/C28H26F3N5O3S/c29-28(30,31)39-22-5-1-3-18(14-22)25-19(4-2-11-33-25)16-34-20-8-6-17(7-9-20)13-24-32-12-10-21(35-24)15-23-26(37)36-27(38)40-23/h1-5,10-12,14-15,17,20,34H,6-9,13,16H2,(H,36,37,38)/b23-15-.
What are the key properties of (5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 569.61 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 159837264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).