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

C26H23ClF4N4O2S — CID 123357326

IUPAC5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione
SMILESCCN1CC[C@H](N2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@@H](F)C1
InChIInChI=1S/C26H23ClF4N4O2S/c1-2-33-8-7-22(20(28)14-33)35-24(36)23(38-25(35)37)10-15-3-6-21-17(9-15)12-32-34(21)13-16-4-5-18(27)11-19(16)26(29,30)31/h3-6,9-12,20,22H,2,7-8,13-14H2,1H3/t20-,22-/m0/s1
InChIKeyARAQMCWWOKKOHW-UNMCSNQZSA-N
MW567.01 g/mol
LogP6.23
Rot. Bonds5

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 123357326) has the molecular formula C26H23ClF4N4O2S and a molecular weight of 567.01 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione
PubChem CID123357326
Molecular FormulaC26H23ClF4N4O2S
Molecular Weight567.01 g/mol
Exact Mass566.12
IUPAC Name5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione
SMILESCCN1CC[C@H](N2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@@H](F)C1
InChIInChI=1S/C26H23ClF4N4O2S/c1-2-33-8-7-22(20(28)14-33)35-24(36)23(38-25(35)37)10-15-3-6-21-17(9-15)12-32-34(21)13-16-4-5-18(27)11-19(16)26(29,30)31/h3-6,9-12,20,22H,2,7-8,13-14H2,1H3/t20-,22-/m0/s1
InChIKeyARAQMCWWOKKOHW-UNMCSNQZSA-N
XLogP6.23
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.01
LogP ≤ 56.23
H-Bond Donors ≤ 50
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 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione (CID 123357326) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione is CCN1CC[C@H](N2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@@H](F)C1.
What is the InChIKey of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ARAQMCWWOKKOHW-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H23ClF4N4O2S/c1-2-33-8-7-22(20(28)14-33)35-24(36)23(38-25(35)37)10-15-3-6-21-17(9-15)12-32-34(21)13-16-4-5-18(27)11-19(16)26(29,30)31/h3-6,9-12,20,22H,2,7-8,13-14H2,1H3/t20-,22-/m0/s1.
What are the key properties of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione?
5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 567.01 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123357326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).