1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide

C26H21F6N5O2S — CID 76756347

IUPAC1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)CC1
InChIInChI=1S/C26H21F6N5O2S/c27-25(28,29)18-3-2-16(19(11-18)26(30,31)32)13-37-20-4-1-14(9-17(20)12-34-37)10-21-23(39)35-24(40-21)36-7-5-15(6-8-36)22(33)38/h1-4,9-12,15H,5-8,13H2,(H2,33,38)
InChIKeyNOBPODHUTNPNMA-UHFFFAOYSA-N
MW581.54 g/mol
LogP5.29
Rot. Bonds4

About 1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide

1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (PubChem CID 76756347) has the molecular formula C26H21F6N5O2S and a molecular weight of 581.54 g/mol. Its IUPAC name is 1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
PubChem CID76756347
Molecular FormulaC26H21F6N5O2S
Molecular Weight581.54 g/mol
Exact Mass581.13
IUPAC Name1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)CC1
InChIInChI=1S/C26H21F6N5O2S/c27-25(28,29)18-3-2-16(19(11-18)26(30,31)32)13-37-20-4-1-14(9-17(20)12-34-37)10-21-23(39)35-24(40-21)36-7-5-15(6-8-36)22(33)38/h1-4,9-12,15H,5-8,13H2,(H2,33,38)
InChIKeyNOBPODHUTNPNMA-UHFFFAOYSA-N
XLogP5.29
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.54
LogP ≤ 55.29
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-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (CID 76756347) is 1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide is NC(=O)C1CCN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)CC1.
What is the InChIKey of 1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is NOBPODHUTNPNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N5O2S/c27-25(28,29)18-3-2-16(19(11-18)26(30,31)32)13-37-20-4-1-14(9-17(20)12-34-37)10-21-23(39)35-24(40-21)36-7-5-15(6-8-36)22(33)38/h1-4,9-12,15H,5-8,13H2,(H2,33,38).
What are the key properties of 1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 581.54 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 76756347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).