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

C27H26ClF3N4O2S — CID 123220334

IUPAC3-[2-(4-aminocyclohexyl)ethyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESNC1CCC(CCN2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CC1
InChIInChI=1S/C27H26ClF3N4O2S/c28-20-5-4-18(22(13-20)27(29,30)31)15-35-23-8-3-17(11-19(23)14-33-35)12-24-25(36)34(26(37)38-24)10-9-16-1-6-21(32)7-2-16/h3-5,8,11-14,16,21H,1-2,6-7,9-10,15,32H2
InChIKeyQKQSUUYMOKLCCW-UHFFFAOYSA-N
MW563.05 g/mol
LogP6.70
Rot. Bonds6

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

3-[2-(4-aminocyclohexyl)ethyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123220334) has the molecular formula C27H26ClF3N4O2S and a molecular weight of 563.05 g/mol. Its IUPAC name is 3-[2-(4-aminocyclohexyl)ethyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-aminocyclohexyl)ethyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID123220334
Molecular FormulaC27H26ClF3N4O2S
Molecular Weight563.05 g/mol
Exact Mass562.14
IUPAC Name3-[2-(4-aminocyclohexyl)ethyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESNC1CCC(CCN2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CC1
InChIInChI=1S/C27H26ClF3N4O2S/c28-20-5-4-18(22(13-20)27(29,30)31)15-35-23-8-3-17(11-19(23)14-33-35)12-24-25(36)34(26(37)38-24)10-9-16-1-6-21(32)7-2-16/h3-5,8,11-14,16,21H,1-2,6-7,9-10,15,32H2
InChIKeyQKQSUUYMOKLCCW-UHFFFAOYSA-N
XLogP6.70
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.05
LogP ≤ 56.70
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-[2-(4-aminocyclohexyl)ethyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-(4-aminocyclohexyl)ethyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123220334) is 3-[2-(4-aminocyclohexyl)ethyl]-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-[2-(4-aminocyclohexyl)ethyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-(4-aminocyclohexyl)ethyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is NC1CCC(CCN2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CC1.
What is the InChIKey of 3-[2-(4-aminocyclohexyl)ethyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QKQSUUYMOKLCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O2S/c28-20-5-4-18(22(13-20)27(29,30)31)15-35-23-8-3-17(11-19(23)14-33-35)12-24-25(36)34(26(37)38-24)10-9-16-1-6-21(32)7-2-16/h3-5,8,11-14,16,21H,1-2,6-7,9-10,15,32H2.
What are the key properties of 3-[2-(4-aminocyclohexyl)ethyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
3-[2-(4-aminocyclohexyl)ethyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 563.05 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminocyclohexyl)ethyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123220334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).