2-methylpropyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate

C29H27ClF4N4O4S — CID 87278473

IUPAC2-methylpropyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)C(F)C1
InChIInChI=1S/C29H27ClF4N4O4S/c1-16(2)15-42-27(40)36-8-7-24(22(31)14-36)38-26(39)25(43-28(38)41)10-17-3-6-23-19(9-17)12-35-37(23)13-18-4-5-20(30)11-21(18)29(32,33)34/h3-6,9-12,16,22,24H,7-8,13-15H2,1-2H3/b25-10-
InChIKeyIWONXRSWYZLEDV-MRUKODCESA-N
MW639.07 g/mol
LogP7.00
Rot. Bonds6

About 2-methylpropyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate

2-methylpropyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 87278473) has the molecular formula C29H27ClF4N4O4S and a molecular weight of 639.07 g/mol. Its IUPAC name is 2-methylpropyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate
PubChem CID87278473
Molecular FormulaC29H27ClF4N4O4S
Molecular Weight639.07 g/mol
Exact Mass638.14
IUPAC Name2-methylpropyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)C(F)C1
InChIInChI=1S/C29H27ClF4N4O4S/c1-16(2)15-42-27(40)36-8-7-24(22(31)14-36)38-26(39)25(43-28(38)41)10-17-3-6-23-19(9-17)12-35-37(23)13-18-4-5-20(30)11-21(18)29(32,33)34/h3-6,9-12,16,22,24H,7-8,13-15H2,1-2H3/b25-10-
InChIKeyIWONXRSWYZLEDV-MRUKODCESA-N
XLogP7.00
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.07
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-methylpropyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate (CID 87278473) is 2-methylpropyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate is CC(C)COC(=O)N1CCC(N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)C(F)C1.
What is the InChIKey of 2-methylpropyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is IWONXRSWYZLEDV-MRUKODCESA-N. The full InChI is InChI=1S/C29H27ClF4N4O4S/c1-16(2)15-42-27(40)36-8-7-24(22(31)14-36)38-26(39)25(43-28(38)41)10-17-3-6-23-19(9-17)12-35-37(23)13-18-4-5-20(30)11-21(18)29(32,33)34/h3-6,9-12,16,22,24H,7-8,13-15H2,1-2H3/b25-10-.
What are the key properties of 2-methylpropyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate?
2-methylpropyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 639.07 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 87278473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).