9-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C28H23F3N2OS2 — CID 22891171

IUPAC9-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCSc2nc(-c3ccccc3)cs2)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H23F3N2OS2/c29-28(30,31)18-32-25(34)27(22-13-6-4-11-20(22)21-12-5-7-14-23(21)27)15-8-16-35-26-33-24(17-36-26)19-9-2-1-3-10-19/h1-7,9-14,17H,8,15-16,18H2,(H,32,34)
InChIKeyXSJNOWVMASQZKQ-UHFFFAOYSA-N
MW524.63 g/mol
LogP7.33
Rot. Bonds8

About 9-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 22891171) has the molecular formula C28H23F3N2OS2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 9-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID22891171
Molecular FormulaC28H23F3N2OS2
Molecular Weight524.63 g/mol
Exact Mass524.12
IUPAC Name9-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCSc2nc(-c3ccccc3)cs2)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H23F3N2OS2/c29-28(30,31)18-32-25(34)27(22-13-6-4-11-20(22)21-12-5-7-14-23(21)27)15-8-16-35-26-33-24(17-36-26)19-9-2-1-3-10-19/h1-7,9-14,17H,8,15-16,18H2,(H,32,34)
InChIKeyXSJNOWVMASQZKQ-UHFFFAOYSA-N
XLogP7.33
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 22891171) is 9-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NCC(F)(F)F)C1(CCCSc2nc(-c3ccccc3)cs2)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is XSJNOWVMASQZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2OS2/c29-28(30,31)18-32-25(34)27(22-13-6-4-11-20(22)21-12-5-7-14-23(21)27)15-8-16-35-26-33-24(17-36-26)19-9-2-1-3-10-19/h1-7,9-14,17H,8,15-16,18H2,(H,32,34).
What are the key properties of 9-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 524.63 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 22891171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).