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

C23H21F3N2OS2 — CID 67629422

IUPAC4-[4-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1c2ccccc2-c2c(CCCCSc3nccs3)cccc21
InChIInChI=1S/C23H21F3N2OS2/c24-23(25,26)14-28-21(29)20-17-9-2-1-8-16(17)19-15(7-5-10-18(19)20)6-3-4-12-30-22-27-11-13-31-22/h1-2,5,7-11,13,20H,3-4,6,12,14H2,(H,28,29)
InChIKeyRAYRXUXNWCQJDP-UHFFFAOYSA-N
MW462.56 g/mol
LogP6.05
Rot. Bonds8

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

4-[4-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (PubChem CID 67629422) has the molecular formula C23H21F3N2OS2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 4-[4-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.

Molecular Properties

Compound Name4-[4-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
PubChem CID67629422
Molecular FormulaC23H21F3N2OS2
Molecular Weight462.56 g/mol
Exact Mass462.10
IUPAC Name4-[4-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1c2ccccc2-c2c(CCCCSc3nccs3)cccc21
InChIInChI=1S/C23H21F3N2OS2/c24-23(25,26)14-28-21(29)20-17-9-2-1-8-16(17)19-15(7-5-10-18(19)20)6-3-4-12-30-22-27-11-13-31-22/h1-2,5,7-11,13,20H,3-4,6,12,14H2,(H,28,29)
InChIKeyRAYRXUXNWCQJDP-UHFFFAOYSA-N
XLogP6.05
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The IUPAC name of 4-[4-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (CID 67629422) is 4-[4-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.
What is the SMILES notation for 4-[4-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The canonical SMILES for 4-[4-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is O=C(NCC(F)(F)F)C1c2ccccc2-c2c(CCCCSc3nccs3)cccc21.
What is the InChIKey of 4-[4-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The InChIKey is RAYRXUXNWCQJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2OS2/c24-23(25,26)14-28-21(29)20-17-9-2-1-8-16(17)19-15(7-5-10-18(19)20)6-3-4-12-30-22-27-11-13-31-22/h1-2,5,7-11,13,20H,3-4,6,12,14H2,(H,28,29).
What are the key properties of 4-[4-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
4-[4-(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 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-thiazol-2-ylsulfanyl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is sourced from PubChem (CID 67629422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).