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

C22H24FN3O4 — CID 93056358

IUPAC(2S)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-methoxyphenyl)butanamide
SMILESCC[C@@H](C(=O)Nc1cccc(OC)c1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C22H24FN3O4/c1-3-19(20(27)24-17-5-4-6-18(13-17)30-2)26-12-11-25(21(28)22(26)29)14-15-7-9-16(23)10-8-15/h4-10,13,19H,3,11-12,14H2,1-2H3,(H,24,27)/t19-/m0/s1
InChIKeyCPNDPCYGJRHMSE-IBGZPJMESA-N
MW413.45 g/mol
LogP2.42
Rot. Bonds7

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

(2S)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-methoxyphenyl)butanamide (PubChem CID 93056358) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is (2S)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-methoxyphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-methoxyphenyl)butanamide
PubChem CID93056358
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name(2S)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-methoxyphenyl)butanamide
SMILESCC[C@@H](C(=O)Nc1cccc(OC)c1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C22H24FN3O4/c1-3-19(20(27)24-17-5-4-6-18(13-17)30-2)26-12-11-25(21(28)22(26)29)14-15-7-9-16(23)10-8-15/h4-10,13,19H,3,11-12,14H2,1-2H3,(H,24,27)/t19-/m0/s1
InChIKeyCPNDPCYGJRHMSE-IBGZPJMESA-N
XLogP2.42
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(4-methoxyphenyl)butanamide
CID 93056364
(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
(2R)-N-(3,5-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 93056448
(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)-N-[(4-fluorophenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 93056451
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-pyridin-2-ylbutanamide
CID 53005706
(2S)-N-cyclooctyl-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 95067134
(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-piperidin-1-ylpropyl)butanamide
CID 53005723
4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(3-fluorophenyl)benzamide
CID 53135422

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-methoxyphenyl)butanamide?
The IUPAC name of (2S)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-methoxyphenyl)butanamide (CID 93056358) is (2S)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-methoxyphenyl)butanamide.
What is the SMILES notation for (2S)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-methoxyphenyl)butanamide?
The canonical SMILES for (2S)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-methoxyphenyl)butanamide is CC[C@@H](C(=O)Nc1cccc(OC)c1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O.
What is the InChIKey of (2S)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-methoxyphenyl)butanamide?
The InChIKey is CPNDPCYGJRHMSE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-3-19(20(27)24-17-5-4-6-18(13-17)30-2)26-12-11-25(21(28)22(26)29)14-15-7-9-16(23)10-8-15/h4-10,13,19H,3,11-12,14H2,1-2H3,(H,24,27)/t19-/m0/s1.
What are the key properties of (2S)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-methoxyphenyl)butanamide?
(2S)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-methoxyphenyl)butanamide has a molecular weight of 413.45 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-methoxyphenyl)butanamide is sourced from PubChem (CID 93056358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).