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

C28H24F3N3O2S — CID 22891222

IUPAC9-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCSc2nc(-c3ccccc3)no2)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H24F3N3O2S/c29-28(30,31)18-32-25(35)27(22-14-6-4-12-20(22)21-13-5-7-15-23(21)27)16-8-9-17-37-26-33-24(34-36-26)19-10-2-1-3-11-19/h1-7,10-15H,8-9,16-18H2,(H,32,35)
InChIKeyXNHXRKSWSWHDEL-UHFFFAOYSA-N
MW523.58 g/mol
LogP6.64
Rot. Bonds9

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

9-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 22891222) has the molecular formula C28H24F3N3O2S and a molecular weight of 523.58 g/mol. Its IUPAC name is 9-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID22891222
Molecular FormulaC28H24F3N3O2S
Molecular Weight523.58 g/mol
Exact Mass523.15
IUPAC Name9-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCSc2nc(-c3ccccc3)no2)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H24F3N3O2S/c29-28(30,31)18-32-25(35)27(22-14-6-4-12-20(22)21-13-5-7-15-23(21)27)16-8-9-17-37-26-33-24(34-36-26)19-10-2-1-3-11-19/h1-7,10-15H,8-9,16-18H2,(H,32,35)
InChIKeyXNHXRKSWSWHDEL-UHFFFAOYSA-N
XLogP6.64
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22891248
9-[5-(1,3-thiazol-2-ylsulfanyl)pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22891382
N,N-diethyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide
CID 22891621
9-[4-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22640149
N-benzyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide
CID 22891577
9-(4-bromobutyl)-N-(2,2,3,3,3-pentafluoropropyl)fluorene-9-carboxamide
CID 22636275
9-[4-(3-benzamidopropanoylamino)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22891220
9-[4-[4-(6-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22640193
9-(5-diethoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 15428268
9-[4-(4-phenylpiperazin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 15475487
9-[5-[bis(pyridin-4-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22891373
9-(4-bromobutyl)-N-(2,2,2-trifluoroethyl)thioxanthene-9-carboxamide
CID 22180397

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 22891222) is 9-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NCC(F)(F)F)C1(CCCCSc2nc(-c3ccccc3)no2)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is XNHXRKSWSWHDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O2S/c29-28(30,31)18-32-25(35)27(22-14-6-4-12-20(22)21-13-5-7-15-23(21)27)16-8-9-17-37-26-33-24(34-36-26)19-10-2-1-3-11-19/h1-7,10-15H,8-9,16-18H2,(H,32,35).
What are the key properties of 9-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 523.58 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 22891222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).