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

C28H26F3N5O3 — CID 44764712

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

benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-2-yl]carbamate (PubChem CID 44764712) has the molecular formula C28H26F3N5O3 and a molecular weight of 537.54 g/mol. Its IUPAC name is benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-2-yl]carbamate
• PubChem CID: 44764712
• Molecular Formula: C28H26F3N5O3
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.20
• IUPAC Name: benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-2-yl]carbamate
• SMILES: O=C(N[C@H](Cc1ccccc1)C(=O)N1CCCC1c1nnc2c(C(F)(F)F)cccn12)OCc1ccccc1
• InChI: InChI=1S/C28H26F3N5O3/c29-28(30,31)21-13-7-16-36-24(21)33-34-25(36)23-14-8-15-35(23)26(37)22(17-19-9-3-1-4-10-19)32-27(38)39-18-20-11-5-2-6-12-20/h1-7,9-13,16,22-23H,8,14-15,17-18H2,(H,32,38)/t22-,23?/m1/s1
• InChIKey: XIJZAAPDDJVWGB-WTQRLHSKSA-N
• XLogP: 4.95
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-2-yl]carbamate (CID 44764712) is benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-2-yl]carbamate.

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

The canonical SMILES for benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-2-yl]carbamate is O=C(N[C@H](Cc1ccccc1)C(=O)N1CCCC1c1nnc2c(C(F)(F)F)cccn12)OCc1ccccc1.

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

The InChIKey is XIJZAAPDDJVWGB-WTQRLHSKSA-N. The full InChI is InChI=1S/C28H26F3N5O3/c29-28(30,31)21-13-7-16-36-24(21)33-34-25(36)23-14-8-15-35(23)26(37)22(17-19-9-3-1-4-10-19)32-27(38)39-18-20-11-5-2-6-12-20/h1-7,9-13,16,22-23H,8,14-15,17-18H2,(H,32,38)/t22-,23?/m1/s1.

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

benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-2-yl]carbamate has a molecular weight of 537.54 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 44764712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).