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

C29H27ClF4N4O4S — CID 87278469

IUPAC(3R,4R)-1-tert-butyl-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@H](F)C1
InChIInChI=1S/C29H27ClF4N4O4S/c1-28(2,3)38(27(41)42)9-8-23(21(31)15-38)37-25(39)24(43-26(37)40)11-16-4-7-22-18(10-16)13-35-36(22)14-17-5-6-19(30)12-20(17)29(32,33)34/h4-7,10-13,21,23H,8-9,14-15H2,1-3H3/b24-11-/t21-,23-,38?/m1/s1
InChIKeyDHAGNYDRZFSIRX-HUPMVWFCSA-N
MW639.07 g/mol
LogP5.86
Rot. Bonds4

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

(3R,4R)-1-tert-butyl-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidin-1-ium-1-carboxylate (PubChem CID 87278469) has the molecular formula C29H27ClF4N4O4S and a molecular weight of 639.07 g/mol. Its IUPAC name is (3R,4R)-1-tert-butyl-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(3R,4R)-1-tert-butyl-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidin-1-ium-1-carboxylate
PubChem CID87278469
Molecular FormulaC29H27ClF4N4O4S
Molecular Weight639.07 g/mol
Exact Mass638.14
IUPAC Name(3R,4R)-1-tert-butyl-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@H](F)C1
InChIInChI=1S/C29H27ClF4N4O4S/c1-28(2,3)38(27(41)42)9-8-23(21(31)15-38)37-25(39)24(43-26(37)40)11-16-4-7-22-18(10-16)13-35-36(22)14-17-5-6-19(30)12-20(17)29(32,33)34/h4-7,10-13,21,23H,8-9,14-15H2,1-3H3/b24-11-/t21-,23-,38?/m1/s1
InChIKeyDHAGNYDRZFSIRX-HUPMVWFCSA-N
XLogP5.86
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.07
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-tert-butyl-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidin-1-ium-1-carboxylate
CID 87278041
5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 123613235
5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4S)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 173048223
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
5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 173048306
5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4S)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 123202923
tert-butyl 3-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-fluoropyrrolidine-1-carboxylate
CID 140571593
5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 123592020
(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(3-hydroxypiperidin-4-yl)-1,3-thiazolidine-2,4-dione
CID 58530952
(5Z)-3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58530624
(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1-methylpiperidin-4-yl)-1,3-thiazolidine-2,4-dione
CID 58530888
(3R)-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidine-1-carboxylic acid
CID 90307674

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-tert-butyl-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidin-1-ium-1-carboxylate?
The IUPAC name of (3R,4R)-1-tert-butyl-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidin-1-ium-1-carboxylate (CID 87278469) is (3R,4R)-1-tert-butyl-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidin-1-ium-1-carboxylate.
What is the SMILES notation for (3R,4R)-1-tert-butyl-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidin-1-ium-1-carboxylate?
The canonical SMILES for (3R,4R)-1-tert-butyl-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidin-1-ium-1-carboxylate is CC(C)(C)[N+]1(C(=O)[O-])CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@H](F)C1.
What is the InChIKey of (3R,4R)-1-tert-butyl-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidin-1-ium-1-carboxylate?
The InChIKey is DHAGNYDRZFSIRX-HUPMVWFCSA-N. The full InChI is InChI=1S/C29H27ClF4N4O4S/c1-28(2,3)38(27(41)42)9-8-23(21(31)15-38)37-25(39)24(43-26(37)40)11-16-4-7-22-18(10-16)13-35-36(22)14-17-5-6-19(30)12-20(17)29(32,33)34/h4-7,10-13,21,23H,8-9,14-15H2,1-3H3/b24-11-/t21-,23-,38?/m1/s1.
What are the key properties of (3R,4R)-1-tert-butyl-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidin-1-ium-1-carboxylate?
(3R,4R)-1-tert-butyl-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidin-1-ium-1-carboxylate has a molecular weight of 639.07 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-tert-butyl-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidin-1-ium-1-carboxylate is sourced from PubChem (CID 87278469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).