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

C23H25ClFN3O3 — CID 95067133

IUPAC(2R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
SMILESCC[C@H](C(=O)NCCc1ccc(Cl)cc1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C23H25ClFN3O3/c1-2-20(21(29)26-12-11-16-3-7-18(24)8-4-16)28-14-13-27(22(30)23(28)31)15-17-5-9-19(25)10-6-17/h3-10,20H,2,11-15H2,1H3,(H,26,29)/t20-/m1/s1
InChIKeyGHOPWFLWLVJPEX-HXUWFJFHSA-N
MW445.92 g/mol
LogP2.79
Rot. Bonds8

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

(2R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide (PubChem CID 95067133) has the molecular formula C23H25ClFN3O3 and a molecular weight of 445.92 g/mol. Its IUPAC name is (2R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide.

Molecular Properties

Compound Name(2R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
PubChem CID95067133
Molecular FormulaC23H25ClFN3O3
Molecular Weight445.92 g/mol
Exact Mass445.16
IUPAC Name(2R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
SMILESCC[C@H](C(=O)NCCc1ccc(Cl)cc1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C23H25ClFN3O3/c1-2-20(21(29)26-12-11-16-3-7-18(24)8-4-16)28-14-13-27(22(30)23(28)31)15-17-5-9-19(25)10-6-17/h3-10,20H,2,11-15H2,1H3,(H,26,29)/t20-/m1/s1
InChIKeyGHOPWFLWLVJPEX-HXUWFJFHSA-N
XLogP2.79
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The IUPAC name of (2R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide (CID 95067133) is (2R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide.
What is the SMILES notation for (2R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The canonical SMILES for (2R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide is CC[C@H](C(=O)NCCc1ccc(Cl)cc1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O.
What is the InChIKey of (2R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The InChIKey is GHOPWFLWLVJPEX-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25ClFN3O3/c1-2-20(21(29)26-12-11-16-3-7-18(24)8-4-16)28-14-13-27(22(30)23(28)31)15-17-5-9-19(25)10-6-17/h3-10,20H,2,11-15H2,1H3,(H,26,29)/t20-/m1/s1.
What are the key properties of (2R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
(2R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide has a molecular weight of 445.92 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide is sourced from PubChem (CID 95067133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).