tert-butyl 4-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate

C32H32ClF3N4O6S — CID 58530550

IUPACtert-butyl 4-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate
SMILESCOC(=O)C(C1CCN(C(=O)OC(C)(C)C)CC1)N1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIInChI=1S/C32H32ClF3N4O6S/c1-31(2,3)46-29(43)38-11-9-19(10-12-38)26(28(42)45-4)40-27(41)25(47-30(40)44)14-18-5-8-24-21(13-18)16-37-39(24)17-20-6-7-22(33)15-23(20)32(34,35)36/h5-8,13-16,19,26H,9-12,17H2,1-4H3/b25-14-
InChIKeyXTLJDNZDUJLKIF-QFEZKATASA-N
MW693.14 g/mol
LogP6.98
Rot. Bonds6

About tert-butyl 4-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 58530550) has the molecular formula C32H32ClF3N4O6S and a molecular weight of 693.14 g/mol. Its IUPAC name is tert-butyl 4-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate
PubChem CID58530550
Molecular FormulaC32H32ClF3N4O6S
Molecular Weight693.14 g/mol
Exact Mass692.17
IUPAC Nametert-butyl 4-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate
SMILESCOC(=O)C(C1CCN(C(=O)OC(C)(C)C)CC1)N1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIInChI=1S/C32H32ClF3N4O6S/c1-31(2,3)46-29(43)38-11-9-19(10-12-38)26(28(42)45-4)40-27(41)25(47-30(40)44)14-18-5-8-24-21(13-18)16-37-39(24)17-20-6-7-22(33)15-23(20)32(34,35)36/h5-8,13-16,19,26H,9-12,17H2,1-4H3/b25-14-
InChIKeyXTLJDNZDUJLKIF-QFEZKATASA-N
XLogP6.98
TPSA111.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.14
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 tert-butyl 4-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate (CID 58530550) is tert-butyl 4-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate is COC(=O)C(C1CCN(C(=O)OC(C)(C)C)CC1)N1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O.
What is the InChIKey of tert-butyl 4-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is XTLJDNZDUJLKIF-QFEZKATASA-N. The full InChI is InChI=1S/C32H32ClF3N4O6S/c1-31(2,3)46-29(43)38-11-9-19(10-12-38)26(28(42)45-4)40-27(41)25(47-30(40)44)14-18-5-8-24-21(13-18)16-37-39(24)17-20-6-7-22(33)15-23(20)32(34,35)36/h5-8,13-16,19,26H,9-12,17H2,1-4H3/b25-14-.
What are the key properties of tert-butyl 4-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 693.14 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58530550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).