1-[2-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea

C20H24FN5O5 — CID 55834652

IUPAC1-[2-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCC(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1)NCc1ccc(F)cc1
InChIInChI=1S/C20H24FN5O5/c21-15-3-1-14(2-4-15)11-22-20(31)23-12-18(29)24-7-9-25(10-8-24)19(30)13-26-16(27)5-6-17(26)28/h1-4H,5-13H2,(H2,22,23,31)
InChIKeyOWPLVKPNWVBXLU-UHFFFAOYSA-N
MW433.44 g/mol
LogP-0.56
Rot. Bonds6

About 1-[2-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea

1-[2-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 55834652) has the molecular formula C20H24FN5O5 and a molecular weight of 433.44 g/mol. Its IUPAC name is 1-[2-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID55834652
Molecular FormulaC20H24FN5O5
Molecular Weight433.44 g/mol
Exact Mass433.18
IUPAC Name1-[2-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCC(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1)NCc1ccc(F)cc1
InChIInChI=1S/C20H24FN5O5/c21-15-3-1-14(2-4-15)11-22-20(31)23-12-18(29)24-7-9-25(10-8-24)19(30)13-26-16(27)5-6-17(26)28/h1-4H,5-13H2,(H2,22,23,31)
InChIKeyOWPLVKPNWVBXLU-UHFFFAOYSA-N
XLogP-0.56
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 17439386
1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 26052963
1-[(4-aminophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 53261396
1-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 98755493
1-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 25413876
1-[2-[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55820891
1-[(4-aminophenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]urea
CID 67256914
1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea
CID 42572867
2-[1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidin-4-yl]acetic acid
CID 119178610
1-benzyl-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]urea
CID 39581113
1-[(4-fluorophenyl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]urea
CID 60577099
1-(4-fluorophenyl)-3-(2-oxo-2-piperazin-1-ylethyl)urea
CID 61177229

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[2-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea (CID 55834652) is 1-[2-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[2-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[2-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea is O=C(NCC(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1)NCc1ccc(F)cc1.
What is the InChIKey of 1-[2-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is OWPLVKPNWVBXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O5/c21-15-3-1-14(2-4-15)11-22-20(31)23-12-18(29)24-7-9-25(10-8-24)19(30)13-26-16(27)5-6-17(26)28/h1-4H,5-13H2,(H2,22,23,31).
What are the key properties of 1-[2-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea?
1-[2-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 433.44 g/mol, XLogP of -0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 55834652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).