4-[1-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide

C23H21F3N2OS2 — CID 67629418

IUPAC4-[1-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESCCCC(Sc1nccs1)c1cccc2c1-c1ccccc1C2C(=O)NCC(F)(F)F
InChIInChI=1S/C23H21F3N2OS2/c1-2-6-18(31-22-27-11-12-30-22)16-9-5-10-17-19(16)14-7-3-4-8-15(14)20(17)21(29)28-13-23(24,25)26/h3-5,7-12,18,20H,2,6,13H2,1H3,(H,28,29)
InChIKeyAWEBWHWLAHLQLW-UHFFFAOYSA-N
MW462.56 g/mol
LogP6.57
Rot. Bonds7

About 4-[1-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide

4-[1-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (PubChem CID 67629418) has the molecular formula C23H21F3N2OS2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 4-[1-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.

Molecular Properties

Compound Name4-[1-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
PubChem CID67629418
Molecular FormulaC23H21F3N2OS2
Molecular Weight462.56 g/mol
Exact Mass462.10
IUPAC Name4-[1-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESCCCC(Sc1nccs1)c1cccc2c1-c1ccccc1C2C(=O)NCC(F)(F)F
InChIInChI=1S/C23H21F3N2OS2/c1-2-6-18(31-22-27-11-12-30-22)16-9-5-10-17-19(16)14-7-3-4-8-15(14)20(17)21(29)28-13-23(24,25)26/h3-5,7-12,18,20H,2,6,13H2,1H3,(H,28,29)
InChIKeyAWEBWHWLAHLQLW-UHFFFAOYSA-N
XLogP6.57
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The IUPAC name of 4-[1-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (CID 67629418) is 4-[1-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.
What is the SMILES notation for 4-[1-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The canonical SMILES for 4-[1-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is CCCC(Sc1nccs1)c1cccc2c1-c1ccccc1C2C(=O)NCC(F)(F)F.
What is the InChIKey of 4-[1-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The InChIKey is AWEBWHWLAHLQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2OS2/c1-2-6-18(31-22-27-11-12-30-22)16-9-5-10-17-19(16)14-7-3-4-8-15(14)20(17)21(29)28-13-23(24,25)26/h3-5,7-12,18,20H,2,6,13H2,1H3,(H,28,29).
What are the key properties of 4-[1-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
4-[1-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide has a molecular weight of 462.56 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is sourced from PubChem (CID 67629418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).