3-benzyl-4-methyl-N-[2-[[3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]amino]-2-oxoethyl]-2,5-dioxopiperazine-1-carboxamide

C30H31F3N6O6 — CID 11411057

IUPAC3-benzyl-4-methyl-N-[2-[[3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]amino]-2-oxoethyl]-2,5-dioxopiperazine-1-carboxamide
SMILESCC(C)C(NC(=O)CNC(=O)N1CC(=O)N(C)C(Cc2ccccc2)C1=O)C(=O)c1noc(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C30H31F3N6O6/c1-17(2)25(26(42)27-36-23(45-37-27)14-19-10-7-11-20(12-19)30(31,32)33)35-22(40)15-34-29(44)39-16-24(41)38(3)21(28(39)43)13-18-8-5-4-6-9-18/h4-12,17,21,25H,13-16H2,1-3H3,(H,34,44)(H,35,40)
InChIKeyHTAGRQPMKCZMCY-UHFFFAOYSA-N
MW628.61 g/mol
LogP2.62
Rot. Bonds10

About 3-benzyl-4-methyl-N-[2-[[3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]amino]-2-oxoethyl]-2,5-dioxopiperazine-1-carboxamide

3-benzyl-4-methyl-N-[2-[[3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]amino]-2-oxoethyl]-2,5-dioxopiperazine-1-carboxamide (PubChem CID 11411057) has the molecular formula C30H31F3N6O6 and a molecular weight of 628.61 g/mol. Its IUPAC name is 3-benzyl-4-methyl-N-[2-[[3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]amino]-2-oxoethyl]-2,5-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-4-methyl-N-[2-[[3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]amino]-2-oxoethyl]-2,5-dioxopiperazine-1-carboxamide
PubChem CID11411057
Molecular FormulaC30H31F3N6O6
Molecular Weight628.61 g/mol
Exact Mass628.23
IUPAC Name3-benzyl-4-methyl-N-[2-[[3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]amino]-2-oxoethyl]-2,5-dioxopiperazine-1-carboxamide
SMILESCC(C)C(NC(=O)CNC(=O)N1CC(=O)N(C)C(Cc2ccccc2)C1=O)C(=O)c1noc(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C30H31F3N6O6/c1-17(2)25(26(42)27-36-23(45-37-27)14-19-10-7-11-20(12-19)30(31,32)33)35-22(40)15-34-29(44)39-16-24(41)38(3)21(28(39)43)13-18-8-5-4-6-9-18/h4-12,17,21,25H,13-16H2,1-3H3,(H,34,44)(H,35,40)
InChIKeyHTAGRQPMKCZMCY-UHFFFAOYSA-N
XLogP2.62
TPSA154.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.61
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-benzyl-4-methyl-N-[2-[[3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]amino]-2-oxoethyl]-2,5-dioxopiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-methyl-N-[2-[[3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]amino]-2-oxoethyl]-2,5-dioxopiperazine-1-carboxamide?
The IUPAC name of 3-benzyl-4-methyl-N-[2-[[3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]amino]-2-oxoethyl]-2,5-dioxopiperazine-1-carboxamide (CID 11411057) is 3-benzyl-4-methyl-N-[2-[[3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]amino]-2-oxoethyl]-2,5-dioxopiperazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-4-methyl-N-[2-[[3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]amino]-2-oxoethyl]-2,5-dioxopiperazine-1-carboxamide?
The canonical SMILES for 3-benzyl-4-methyl-N-[2-[[3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]amino]-2-oxoethyl]-2,5-dioxopiperazine-1-carboxamide is CC(C)C(NC(=O)CNC(=O)N1CC(=O)N(C)C(Cc2ccccc2)C1=O)C(=O)c1noc(Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-benzyl-4-methyl-N-[2-[[3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]amino]-2-oxoethyl]-2,5-dioxopiperazine-1-carboxamide?
The InChIKey is HTAGRQPMKCZMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O6/c1-17(2)25(26(42)27-36-23(45-37-27)14-19-10-7-11-20(12-19)30(31,32)33)35-22(40)15-34-29(44)39-16-24(41)38(3)21(28(39)43)13-18-8-5-4-6-9-18/h4-12,17,21,25H,13-16H2,1-3H3,(H,34,44)(H,35,40).
What are the key properties of 3-benzyl-4-methyl-N-[2-[[3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]amino]-2-oxoethyl]-2,5-dioxopiperazine-1-carboxamide?
3-benzyl-4-methyl-N-[2-[[3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]amino]-2-oxoethyl]-2,5-dioxopiperazine-1-carboxamide has a molecular weight of 628.61 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-methyl-N-[2-[[3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]amino]-2-oxoethyl]-2,5-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 11411057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).