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

C29H25F3N2OS2 — CID 22891237

IUPAC9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCSc2nc(-c3ccccc3)cs2)c2ccccc2-c2ccccc21
InChIInChI=1S/C29H25F3N2OS2/c30-29(31,32)19-33-26(35)28(23-14-6-4-12-21(23)22-13-5-7-15-24(22)28)16-8-9-17-36-27-34-25(18-37-27)20-10-2-1-3-11-20/h1-7,10-15,18H,8-9,16-17,19H2,(H,33,35)
InChIKeyGIDPNYUFVNLKJR-UHFFFAOYSA-N
MW538.66 g/mol
LogP7.72
Rot. Bonds9

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

9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 22891237) has the molecular formula C29H25F3N2OS2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID22891237
Molecular FormulaC29H25F3N2OS2
Molecular Weight538.66 g/mol
Exact Mass538.14
IUPAC Name9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCSc2nc(-c3ccccc3)cs2)c2ccccc2-c2ccccc21
InChIInChI=1S/C29H25F3N2OS2/c30-29(31,32)19-33-26(35)28(23-14-6-4-12-21(23)22-13-5-7-15-24(22)28)16-8-9-17-36-27-34-25(18-37-27)20-10-2-1-3-11-20/h1-7,10-15,18H,8-9,16-17,19H2,(H,33,35)
InChIKeyGIDPNYUFVNLKJR-UHFFFAOYSA-N
XLogP7.72
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 57.72
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-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 22891237) is 9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NCC(F)(F)F)C1(CCCCSc2nc(-c3ccccc3)cs2)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is GIDPNYUFVNLKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2OS2/c30-29(31,32)19-33-26(35)28(23-14-6-4-12-21(23)22-13-5-7-15-24(22)28)16-8-9-17-36-27-34-25(18-37-27)20-10-2-1-3-11-20/h1-7,10-15,18H,8-9,16-17,19H2,(H,33,35).
What are the key properties of 9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 538.66 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 22891237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).