(2R)-N-(4-ethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide

C23H26FN3O4 — CID 93056412

IUPAC(2R)-N-(4-ethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
SMILESCCOc1ccc(NC(=O)[C@@H](CC)N2CCN(Cc3ccc(F)cc3)C(=O)C2=O)cc1
InChIInChI=1S/C23H26FN3O4/c1-3-20(21(28)25-18-9-11-19(12-10-18)31-4-2)27-14-13-26(22(29)23(27)30)15-16-5-7-17(24)8-6-16/h5-12,20H,3-4,13-15H2,1-2H3,(H,25,28)/t20-/m1/s1
InChIKeyTXNSXRVKYOVVEZ-HXUWFJFHSA-N
MW427.48 g/mol
LogP2.81
Rot. Bonds8

About (2R)-N-(4-ethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide

(2R)-N-(4-ethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide (PubChem CID 93056412) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is (2R)-N-(4-ethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide.

Molecular Properties

Compound Name(2R)-N-(4-ethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
PubChem CID93056412
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name(2R)-N-(4-ethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
SMILESCCOc1ccc(NC(=O)[C@@H](CC)N2CCN(Cc3ccc(F)cc3)C(=O)C2=O)cc1
InChIInChI=1S/C23H26FN3O4/c1-3-20(21(28)25-18-9-11-19(12-10-18)31-4-2)27-14-13-26(22(29)23(27)30)15-16-5-7-17(24)8-6-16/h5-12,20H,3-4,13-15H2,1-2H3,(H,25,28)/t20-/m1/s1
InChIKeyTXNSXRVKYOVVEZ-HXUWFJFHSA-N
XLogP2.81
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2R)-N-(4-ethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The IUPAC name of (2R)-N-(4-ethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide (CID 93056412) is (2R)-N-(4-ethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide.
What is the SMILES notation for (2R)-N-(4-ethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The canonical SMILES for (2R)-N-(4-ethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide is CCOc1ccc(NC(=O)[C@@H](CC)N2CCN(Cc3ccc(F)cc3)C(=O)C2=O)cc1.
What is the InChIKey of (2R)-N-(4-ethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The InChIKey is TXNSXRVKYOVVEZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-3-20(21(28)25-18-9-11-19(12-10-18)31-4-2)27-14-13-26(22(29)23(27)30)15-16-5-7-17(24)8-6-16/h5-12,20H,3-4,13-15H2,1-2H3,(H,25,28)/t20-/m1/s1.
What are the key properties of (2R)-N-(4-ethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
(2R)-N-(4-ethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide has a molecular weight of 427.48 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-ethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide is sourced from PubChem (CID 93056412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).