3-[(3-aminocyclohexyl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

C26H24ClF3N4O2S — CID 76814515

IUPAC3-[(3-aminocyclohexyl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESNC1CCCC(CN2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)C1
InChIInChI=1S/C26H24ClF3N4O2S/c27-19-6-5-17(21(11-19)26(28,29)30)14-34-22-7-4-15(8-18(22)12-32-34)10-23-24(35)33(25(36)37-23)13-16-2-1-3-20(31)9-16/h4-8,10-12,16,20H,1-3,9,13-14,31H2
InChIKeyJXSIFZZEARUKNY-UHFFFAOYSA-N
MW549.02 g/mol
LogP6.31
Rot. Bonds5

About 3-[(3-aminocyclohexyl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

3-[(3-aminocyclohexyl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 76814515) has the molecular formula C26H24ClF3N4O2S and a molecular weight of 549.02 g/mol. Its IUPAC name is 3-[(3-aminocyclohexyl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(3-aminocyclohexyl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID76814515
Molecular FormulaC26H24ClF3N4O2S
Molecular Weight549.02 g/mol
Exact Mass548.13
IUPAC Name3-[(3-aminocyclohexyl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESNC1CCCC(CN2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)C1
InChIInChI=1S/C26H24ClF3N4O2S/c27-19-6-5-17(21(11-19)26(28,29)30)14-34-22-7-4-15(8-18(22)12-32-34)10-23-24(35)33(25(36)37-23)13-16-2-1-3-20(31)9-16/h4-8,10-12,16,20H,1-3,9,13-14,31H2
InChIKeyJXSIFZZEARUKNY-UHFFFAOYSA-N
XLogP6.31
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.02
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[(3-aminocyclohexyl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(3-aminocyclohexyl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 76814515) is 3-[(3-aminocyclohexyl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(3-aminocyclohexyl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(3-aminocyclohexyl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is NC1CCCC(CN2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)C1.
What is the InChIKey of 3-[(3-aminocyclohexyl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is JXSIFZZEARUKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4O2S/c27-19-6-5-17(21(11-19)26(28,29)30)14-34-22-7-4-15(8-18(22)12-32-34)10-23-24(35)33(25(36)37-23)13-16-2-1-3-20(31)9-16/h4-8,10-12,16,20H,1-3,9,13-14,31H2.
What are the key properties of 3-[(3-aminocyclohexyl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
3-[(3-aminocyclohexyl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 549.02 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminocyclohexyl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76814515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).