4-ethyl-N-[2-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxo-1-thiophen-2-ylethyl]-2,3-dioxopiperazine-1-carboxamide

C28H27F3N4O4S — CID 44536348

IUPAC4-ethyl-N-[2-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxo-1-thiophen-2-ylethyl]-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NC(C(=O)N(C)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2cccs2)C(=O)C1=O
InChIInChI=1S/C28H27F3N4O4S/c1-3-34-14-15-35(26(38)25(34)37)27(39)32-23(22-5-4-16-40-22)24(36)33(2)17-18-6-8-19(9-7-18)20-10-12-21(13-11-20)28(29,30)31/h4-13,16,23H,3,14-15,17H2,1-2H3,(H,32,39)
InChIKeyXHGQZWTUWHSLCU-UHFFFAOYSA-N
MW572.61 g/mol
LogP4.53
Rot. Bonds7

About 4-ethyl-N-[2-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxo-1-thiophen-2-ylethyl]-2,3-dioxopiperazine-1-carboxamide

4-ethyl-N-[2-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxo-1-thiophen-2-ylethyl]-2,3-dioxopiperazine-1-carboxamide (PubChem CID 44536348) has the molecular formula C28H27F3N4O4S and a molecular weight of 572.61 g/mol. Its IUPAC name is 4-ethyl-N-[2-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxo-1-thiophen-2-ylethyl]-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[2-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxo-1-thiophen-2-ylethyl]-2,3-dioxopiperazine-1-carboxamide
PubChem CID44536348
Molecular FormulaC28H27F3N4O4S
Molecular Weight572.61 g/mol
Exact Mass572.17
IUPAC Name4-ethyl-N-[2-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxo-1-thiophen-2-ylethyl]-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NC(C(=O)N(C)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2cccs2)C(=O)C1=O
InChIInChI=1S/C28H27F3N4O4S/c1-3-34-14-15-35(26(38)25(34)37)27(39)32-23(22-5-4-16-40-22)24(36)33(2)17-18-6-8-19(9-7-18)20-10-12-21(13-11-20)28(29,30)31/h4-13,16,23H,3,14-15,17H2,1-2H3,(H,32,39)
InChIKeyXHGQZWTUWHSLCU-UHFFFAOYSA-N
XLogP4.53
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[2-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxo-1-thiophen-2-ylethyl]-2,3-dioxopiperazine-1-carboxamide?
The IUPAC name of 4-ethyl-N-[2-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxo-1-thiophen-2-ylethyl]-2,3-dioxopiperazine-1-carboxamide (CID 44536348) is 4-ethyl-N-[2-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxo-1-thiophen-2-ylethyl]-2,3-dioxopiperazine-1-carboxamide.
What is the SMILES notation for 4-ethyl-N-[2-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxo-1-thiophen-2-ylethyl]-2,3-dioxopiperazine-1-carboxamide?
The canonical SMILES for 4-ethyl-N-[2-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxo-1-thiophen-2-ylethyl]-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)NC(C(=O)N(C)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2cccs2)C(=O)C1=O.
What is the InChIKey of 4-ethyl-N-[2-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxo-1-thiophen-2-ylethyl]-2,3-dioxopiperazine-1-carboxamide?
The InChIKey is XHGQZWTUWHSLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O4S/c1-3-34-14-15-35(26(38)25(34)37)27(39)32-23(22-5-4-16-40-22)24(36)33(2)17-18-6-8-19(9-7-18)20-10-12-21(13-11-20)28(29,30)31/h4-13,16,23H,3,14-15,17H2,1-2H3,(H,32,39).
What are the key properties of 4-ethyl-N-[2-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxo-1-thiophen-2-ylethyl]-2,3-dioxopiperazine-1-carboxamide?
4-ethyl-N-[2-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxo-1-thiophen-2-ylethyl]-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 572.61 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[2-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxo-1-thiophen-2-ylethyl]-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 44536348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).