benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]carbamate

C29H27F6N3O5 — CID 10393970

About benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]carbamate

benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]carbamate (PubChem CID 10393970) has the molecular formula C29H27F6N3O5 and a molecular weight of 611.54 g/mol. Its IUPAC name is benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]carbamate
• PubChem CID: 10393970
• Molecular Formula: C29H27F6N3O5
• Molecular Weight: 611.54 g/mol
• Exact Mass: 611.19
• IUPAC Name: benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]carbamate
• SMILES: CC(C)C(NC(=O)Cn1cc(Cc2ccc(C(F)(F)F)cc2)cc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
• InChI: InChI=1S/C29H27F6N3O5/c1-17(2)24(25(40)29(33,34)35)37-23(39)15-38-14-20(12-18-8-10-21(11-9-18)28(30,31)32)13-22(26(38)41)36-27(42)43-16-19-6-4-3-5-7-19/h3-11,13-14,17,24H,12,15-16H2,1-2H3,(H,36,42)(H,37,39)
• InChIKey: VTIYCZMAVARYLG-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.54
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]carbamate?

The IUPAC name of benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]carbamate (CID 10393970) is benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]carbamate.

What is the SMILES notation for benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]carbamate?

The canonical SMILES for benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]carbamate is CC(C)C(NC(=O)Cn1cc(Cc2ccc(C(F)(F)F)cc2)cc(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-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]carbamate?

The InChIKey is VTIYCZMAVARYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F6N3O5/c1-17(2)24(25(40)29(33,34)35)37-23(39)15-38-14-20(12-18-8-10-21(11-9-18)28(30,31)32)13-22(26(38)41)36-27(42)43-16-19-6-4-3-5-7-19/h3-11,13-14,17,24H,12,15-16H2,1-2H3,(H,36,42)(H,37,39).

What are the key properties of benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]carbamate?

benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]carbamate has a molecular weight of 611.54 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 10393970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).