benzyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate

C25H28F3N5O3 — CID 44764828

About benzyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate

benzyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate (PubChem CID 44764828) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is benzyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate
• PubChem CID: 44764828
• Molecular Formula: C25H28F3N5O3
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.21
• IUPAC Name: benzyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate
• SMILES: O=C(NCCCCCC(=O)N1CCCC1c1nnc2c(C(F)(F)F)cccn12)OCc1ccccc1
• InChI: InChI=1S/C25H28F3N5O3/c26-25(27,28)19-11-7-16-33-22(19)30-31-23(33)20-12-8-15-32(20)21(34)13-5-2-6-14-29-24(35)36-17-18-9-3-1-4-10-18/h1,3-4,7,9-11,16,20H,2,5-6,8,12-15,17H2,(H,29,35)
• InChIKey: REFGXXGRNXYNAF-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate?

The IUPAC name of benzyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate (CID 44764828) is benzyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate.

What is the SMILES notation for benzyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate?

The canonical SMILES for benzyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate is O=C(NCCCCCC(=O)N1CCCC1c1nnc2c(C(F)(F)F)cccn12)OCc1ccccc1.

What is the InChIKey of benzyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate?

The InChIKey is REFGXXGRNXYNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c26-25(27,28)19-11-7-16-33-22(19)30-31-23(33)20-12-8-15-32(20)21(34)13-5-2-6-14-29-24(35)36-17-18-9-3-1-4-10-18/h1,3-4,7,9-11,16,20H,2,5-6,8,12-15,17H2,(H,29,35).

What are the key properties of benzyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate?

benzyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate has a molecular weight of 503.53 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate is sourced from PubChem (CID 44764828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).