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

C22H23F2N3O3 — CID 93056451

IUPAC(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
SMILESCC[C@@H](C(=O)NCc1ccc(F)cc1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C22H23F2N3O3/c1-2-19(20(28)25-13-15-3-7-17(23)8-4-15)27-12-11-26(21(29)22(27)30)14-16-5-9-18(24)10-6-16/h3-10,19H,2,11-14H2,1H3,(H,25,28)/t19-/m0/s1
InChIKeySZFNIHWUHURJRF-IBGZPJMESA-N
MW415.44 g/mol
LogP2.23
Rot. Bonds7

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

(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide (PubChem CID 93056451) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is (2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
PubChem CID93056451
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC Name(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
SMILESCC[C@@H](C(=O)NCc1ccc(F)cc1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C22H23F2N3O3/c1-2-19(20(28)25-13-15-3-7-17(23)8-4-15)27-12-11-26(21(29)22(27)30)14-16-5-9-18(24)10-6-16/h3-10,19H,2,11-14H2,1H3,(H,25,28)/t19-/m0/s1
InChIKeySZFNIHWUHURJRF-IBGZPJMESA-N
XLogP2.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 95067133
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-methoxypropyl)butanamide
CID 53005720
(2S)-N-cyclooctyl-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 95067134
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-piperidin-1-ylpropyl)butanamide
CID 53005723
(2R)-N-(3,5-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 93056448
(2R)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(4-methoxyphenyl)butanamide
CID 93056364
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-pyridin-2-ylbutanamide
CID 53005706
(2R)-N-(4-ethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 93056412
(2S)-N-(3-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 93056425
(2S)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-methoxyphenyl)butanamide
CID 93056358
(2R)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 95067131
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 93056474

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide (CID 93056451) is (2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide.
What is the SMILES notation for (2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The canonical SMILES for (2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide is CC[C@@H](C(=O)NCc1ccc(F)cc1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O.
What is the InChIKey of (2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The InChIKey is SZFNIHWUHURJRF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-2-19(20(28)25-13-15-3-7-17(23)8-4-15)27-12-11-26(21(29)22(27)30)14-16-5-9-18(24)10-6-16/h3-10,19H,2,11-14H2,1H3,(H,25,28)/t19-/m0/s1.
What are the key properties of (2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide has a molecular weight of 415.44 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide is sourced from PubChem (CID 93056451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).