benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-pyridin-3-yl-3-pyridinyl]carbamate

C26H27F3N4O5 — CID 10459716

About benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-pyridin-3-yl-3-pyridinyl]carbamate

benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-pyridin-3-yl-3-pyridinyl]carbamate (PubChem CID 10459716) has the molecular formula C26H27F3N4O5 and a molecular weight of 532.52 g/mol. Its IUPAC name is benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-pyridin-3-yl-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-pyridin-3-yl-3-pyridinyl]carbamate
• PubChem CID: 10459716
• Molecular Formula: C26H27F3N4O5
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.19
• IUPAC Name: benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-pyridin-3-yl-3-pyridinyl]carbamate
• SMILES: CC(C)C(NC(=O)Cn1c(-c2cccnc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(O)C(F)(F)F
• InChI: InChI=1S/C26H27F3N4O5/c1-16(2)22(23(35)26(27,28)29)32-21(34)14-33-20(18-9-6-12-30-13-18)11-10-19(24(33)36)31-25(37)38-15-17-7-4-3-5-8-17/h3-13,16,22-23,35H,14-15H2,1-2H3,(H,31,37)(H,32,34)
• InChIKey: DWPCVBKUOJIEGI-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 122.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-pyridin-3-yl-3-pyridinyl]carbamate?

The IUPAC name of benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-pyridin-3-yl-3-pyridinyl]carbamate (CID 10459716) is benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-pyridin-3-yl-3-pyridinyl]carbamate.

What is the SMILES notation for benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-pyridin-3-yl-3-pyridinyl]carbamate?

The canonical SMILES for benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-pyridin-3-yl-3-pyridinyl]carbamate is CC(C)C(NC(=O)Cn1c(-c2cccnc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(O)C(F)(F)F.

What is the InChIKey of benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-pyridin-3-yl-3-pyridinyl]carbamate?

The InChIKey is DWPCVBKUOJIEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O5/c1-16(2)22(23(35)26(27,28)29)32-21(34)14-33-20(18-9-6-12-30-13-18)11-10-19(24(33)36)31-25(37)38-15-17-7-4-3-5-8-17/h3-13,16,22-23,35H,14-15H2,1-2H3,(H,31,37)(H,32,34).

What are the key properties of benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-pyridin-3-yl-3-pyridinyl]carbamate?

benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-pyridin-3-yl-3-pyridinyl]carbamate has a molecular weight of 532.52 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-pyridin-3-yl-3-pyridinyl]carbamate is sourced from PubChem (CID 10459716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).