benzyl N-[6-(3-hydroxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate

C27H26F3N3O6 — CID 10392657

About benzyl N-[6-(3-hydroxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate

benzyl N-[6-(3-hydroxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate (PubChem CID 10392657) has the molecular formula C27H26F3N3O6 and a molecular weight of 545.51 g/mol. Its IUPAC name is benzyl N-[6-(3-hydroxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[6-(3-hydroxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
• PubChem CID: 10392657
• Molecular Formula: C27H26F3N3O6
• Molecular Weight: 545.51 g/mol
• Exact Mass: 545.18
• IUPAC Name: benzyl N-[6-(3-hydroxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
• SMILES: CC(C)C(NC(=O)Cn1c(-c2cccc(O)c2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
• InChI: InChI=1S/C27H26F3N3O6/c1-16(2)23(24(36)27(28,29)30)32-22(35)14-33-21(18-9-6-10-19(34)13-18)12-11-20(25(33)37)31-26(38)39-15-17-7-4-3-5-8-17/h3-13,16,23,34H,14-15H2,1-2H3,(H,31,38)(H,32,35)
• InChIKey: LSVUBTXFYRGRQP-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 126.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzyl N-[6-(3-hydroxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate (CID 10392657) is benzyl N-[6-(3-hydroxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate.

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

The canonical SMILES for benzyl N-[6-(3-hydroxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate is CC(C)C(NC(=O)Cn1c(-c2cccc(O)c2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F.

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

The InChIKey is LSVUBTXFYRGRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O6/c1-16(2)23(24(36)27(28,29)30)32-22(35)14-33-21(18-9-6-10-19(34)13-18)12-11-20(25(33)37)31-26(38)39-15-17-7-4-3-5-8-17/h3-13,16,23,34H,14-15H2,1-2H3,(H,31,38)(H,32,35).

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

benzyl N-[6-(3-hydroxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate has a molecular weight of 545.51 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[6-(3-hydroxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 10392657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).