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

C33H29F4N5OS2 — CID 22891323

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

9-[5-[[4-(3-fluorophenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 22891323) has the molecular formula C33H29F4N5OS2 and a molecular weight of 651.76 g/mol. Its IUPAC name is 9-[5-[[4-(3-fluorophenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

• Compound Name: 9-[5-[[4-(3-fluorophenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
• PubChem CID: 22891323
• Molecular Formula: C33H29F4N5OS2
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.17
• IUPAC Name: 9-[5-[[4-(3-fluorophenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
• SMILES: Cc1nc(-c2nnc(SCCCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)n2-c2cccc(F)c2)cs1
• InChI: InChI=1S/C33H29F4N5OS2/c1-21-39-28(19-45-21)29-40-41-31(42(29)23-11-9-10-22(34)18-23)44-17-8-2-7-16-32(30(43)38-20-33(35,36)37)26-14-5-3-12-24(26)25-13-4-6-15-27(25)32/h3-6,9-15,18-19H,2,7-8,16-17,20H2,1H3,(H,38,43)
• InChIKey: CVSUMBFHMQSDAS-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[5-[[4-(3-fluorophenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

The IUPAC name of 9-[5-[[4-(3-fluorophenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 22891323) is 9-[5-[[4-(3-fluorophenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

What is the SMILES notation for 9-[5-[[4-(3-fluorophenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

The canonical SMILES for 9-[5-[[4-(3-fluorophenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is Cc1nc(-c2nnc(SCCCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)n2-c2cccc(F)c2)cs1.

What is the InChIKey of 9-[5-[[4-(3-fluorophenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

The InChIKey is CVSUMBFHMQSDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F4N5OS2/c1-21-39-28(19-45-21)29-40-41-31(42(29)23-11-9-10-22(34)18-23)44-17-8-2-7-16-32(30(43)38-20-33(35,36)37)26-14-5-3-12-24(26)25-13-4-6-15-27(25)32/h3-6,9-15,18-19H,2,7-8,16-17,20H2,1H3,(H,38,43).

What are the key properties of 9-[5-[[4-(3-fluorophenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

9-[5-[[4-(3-fluorophenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 651.76 g/mol, XLogP of 8.14, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-[[4-(3-fluorophenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 22891323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).