1-[(5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

C25H20F4N4O3S — CID 58311570

IUPAC1-[(5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESO=C1N=C(N2CCC(C(=O)O)CC2)S/C1=C\c1ccc2c(cnn2Cc2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C25H20F4N4O3S/c26-18-3-2-16(19(11-18)25(27,28)29)13-33-20-4-1-14(9-17(20)12-30-33)10-21-22(34)31-24(37-21)32-7-5-15(6-8-32)23(35)36/h1-4,9-12,15H,5-8,13H2,(H,35,36)/b21-10-
InChIKeyDVUCLUZDJAVIIW-FBHDLOMBSA-N
MW532.52 g/mol
LogP5.01
Rot. Bonds4

About 1-[(5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

1-[(5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 58311570) has the molecular formula C25H20F4N4O3S and a molecular weight of 532.52 g/mol. Its IUPAC name is 1-[(5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
PubChem CID58311570
Molecular FormulaC25H20F4N4O3S
Molecular Weight532.52 g/mol
Exact Mass532.12
IUPAC Name1-[(5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESO=C1N=C(N2CCC(C(=O)O)CC2)S/C1=C\c1ccc2c(cnn2Cc2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C25H20F4N4O3S/c26-18-3-2-16(19(11-18)25(27,28)29)13-33-20-4-1-14(9-17(20)12-30-33)10-21-22(34)31-24(37-21)32-7-5-15(6-8-32)23(35)36/h1-4,9-12,15H,5-8,13H2,(H,35,36)/b21-10-
InChIKeyDVUCLUZDJAVIIW-FBHDLOMBSA-N
XLogP5.01
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (CID 58311570) is 1-[(5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is O=C1N=C(N2CCC(C(=O)O)CC2)S/C1=C\c1ccc2c(cnn2Cc2ccc(F)cc2C(F)(F)F)c1.
What is the InChIKey of 1-[(5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The InChIKey is DVUCLUZDJAVIIW-FBHDLOMBSA-N. The full InChI is InChI=1S/C25H20F4N4O3S/c26-18-3-2-16(19(11-18)25(27,28)29)13-33-20-4-1-14(9-17(20)12-30-33)10-21-22(34)31-24(37-21)32-7-5-15(6-8-32)23(35)36/h1-4,9-12,15H,5-8,13H2,(H,35,36)/b21-10-.
What are the key properties of 1-[(5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
1-[(5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 532.52 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58311570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).