benzyl N-[2-oxo-1-propan-2-ylsulfanyl-2-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethyl]carbamate

C24H26F3N5O3S — CID 44764569

About benzyl N-[2-oxo-1-propan-2-ylsulfanyl-2-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethyl]carbamate

benzyl N-[2-oxo-1-propan-2-ylsulfanyl-2-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 44764569) has the molecular formula C24H26F3N5O3S and a molecular weight of 521.57 g/mol. Its IUPAC name is benzyl N-[2-oxo-1-propan-2-ylsulfanyl-2-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-oxo-1-propan-2-ylsulfanyl-2-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethyl]carbamate
• PubChem CID: 44764569
• Molecular Formula: C24H26F3N5O3S
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.17
• IUPAC Name: benzyl N-[2-oxo-1-propan-2-ylsulfanyl-2-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethyl]carbamate
• SMILES: CC(C)SC(NC(=O)OCc1ccccc1)C(=O)N1CCCC1c1nnc2c(C(F)(F)F)cccn12
• InChI: InChI=1S/C24H26F3N5O3S/c1-15(2)36-21(28-23(34)35-14-16-8-4-3-5-9-16)22(33)31-12-7-11-18(31)20-30-29-19-17(24(25,26)27)10-6-13-32(19)20/h3-6,8-10,13,15,18,21H,7,11-12,14H2,1-2H3,(H,28,34)
• InChIKey: FAMIURPLWZKUOE-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-1-propan-2-ylsulfanyl-2-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethyl]carbamate?

The IUPAC name of benzyl N-[2-oxo-1-propan-2-ylsulfanyl-2-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethyl]carbamate (CID 44764569) is benzyl N-[2-oxo-1-propan-2-ylsulfanyl-2-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethyl]carbamate.

What is the SMILES notation for benzyl N-[2-oxo-1-propan-2-ylsulfanyl-2-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethyl]carbamate?

The canonical SMILES for benzyl N-[2-oxo-1-propan-2-ylsulfanyl-2-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethyl]carbamate is CC(C)SC(NC(=O)OCc1ccccc1)C(=O)N1CCCC1c1nnc2c(C(F)(F)F)cccn12.

What is the InChIKey of benzyl N-[2-oxo-1-propan-2-ylsulfanyl-2-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethyl]carbamate?

The InChIKey is FAMIURPLWZKUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3S/c1-15(2)36-21(28-23(34)35-14-16-8-4-3-5-9-16)22(33)31-12-7-11-18(31)20-30-29-19-17(24(25,26)27)10-6-13-32(19)20/h3-6,8-10,13,15,18,21H,7,11-12,14H2,1-2H3,(H,28,34).

What are the key properties of benzyl N-[2-oxo-1-propan-2-ylsulfanyl-2-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethyl]carbamate?

benzyl N-[2-oxo-1-propan-2-ylsulfanyl-2-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 521.57 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-oxo-1-propan-2-ylsulfanyl-2-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 44764569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).