9-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C30H27F3N2OS2 — CID 22891343

IUPAC9-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCCSc2nc(-c3ccccc3)cs2)c2ccccc2-c2ccccc21
InChIInChI=1S/C30H27F3N2OS2/c31-30(32,33)20-34-27(36)29(24-15-7-5-13-22(24)23-14-6-8-16-25(23)29)17-9-2-10-18-37-28-35-26(19-38-28)21-11-3-1-4-12-21/h1,3-8,11-16,19H,2,9-10,17-18,20H2,(H,34,36)
InChIKeyJNKLSUGRTQIQKG-UHFFFAOYSA-N
MW552.69 g/mol
LogP8.11
Rot. Bonds10

About 9-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 22891343) has the molecular formula C30H27F3N2OS2 and a molecular weight of 552.69 g/mol. Its IUPAC name is 9-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID22891343
Molecular FormulaC30H27F3N2OS2
Molecular Weight552.69 g/mol
Exact Mass552.15
IUPAC Name9-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCCSc2nc(-c3ccccc3)cs2)c2ccccc2-c2ccccc21
InChIInChI=1S/C30H27F3N2OS2/c31-30(32,33)20-34-27(36)29(24-15-7-5-13-22(24)23-14-6-8-16-25(23)29)17-9-2-10-18-37-28-35-26(19-38-28)21-11-3-1-4-12-21/h1,3-8,11-16,19H,2,9-10,17-18,20H2,(H,34,36)
InChIKeyJNKLSUGRTQIQKG-UHFFFAOYSA-N
XLogP8.11
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.69
LogP ≤ 58.11
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-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 22891343) is 9-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NCC(F)(F)F)C1(CCCCCSc2nc(-c3ccccc3)cs2)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is JNKLSUGRTQIQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N2OS2/c31-30(32,33)20-34-27(36)29(24-15-7-5-13-22(24)23-14-6-8-16-25(23)29)17-9-2-10-18-37-28-35-26(19-38-28)21-11-3-1-4-12-21/h1,3-8,11-16,19H,2,9-10,17-18,20H2,(H,34,36).
What are the key properties of 9-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 552.69 g/mol, XLogP of 8.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 22891343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).