N-(5-chloro-2-pyridinyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide

C20H20ClFN4O3 — CID 53005703

IUPACN-(5-chloro-2-pyridinyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
SMILESCCC(C(=O)Nc1ccc(Cl)cn1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C20H20ClFN4O3/c1-2-16(18(27)24-17-8-5-14(21)11-23-17)26-10-9-25(19(28)20(26)29)12-13-3-6-15(22)7-4-13/h3-8,11,16H,2,9-10,12H2,1H3,(H,23,24,27)
InChIKeyCKNYRJLJNRCZRK-UHFFFAOYSA-N
MW418.86 g/mol
LogP2.46
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide

N-(5-chloro-2-pyridinyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide (PubChem CID 53005703) has the molecular formula C20H20ClFN4O3 and a molecular weight of 418.86 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
PubChem CID53005703
Molecular FormulaC20H20ClFN4O3
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
SMILESCCC(C(=O)Nc1ccc(Cl)cn1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C20H20ClFN4O3/c1-2-16(18(27)24-17-8-5-14(21)11-23-17)26-10-9-25(19(28)20(26)29)12-13-3-6-15(22)7-4-13/h3-8,11,16H,2,9-10,12H2,1H3,(H,23,24,27)
InChIKeyCKNYRJLJNRCZRK-UHFFFAOYSA-N
XLogP2.46
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 52.46
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 N-(5-chloro-2-pyridinyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide (CID 53005703) is N-(5-chloro-2-pyridinyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide is CCC(C(=O)Nc1ccc(Cl)cn1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The InChIKey is CKNYRJLJNRCZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c1-2-16(18(27)24-17-8-5-14(21)11-23-17)26-10-9-25(19(28)20(26)29)12-13-3-6-15(22)7-4-13/h3-8,11,16H,2,9-10,12H2,1H3,(H,23,24,27).
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
N-(5-chloro-2-pyridinyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide has a molecular weight of 418.86 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide is sourced from PubChem (CID 53005703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).