ethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate

C20H27FN4O4 — CID 45220215

IUPACethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC2C(=O)NCCN2Cc2cccc(F)c2)CC1
InChIInChI=1S/C20H27FN4O4/c1-2-29-20(28)24-10-8-23(9-11-24)18(26)13-17-19(27)22-6-7-25(17)14-15-4-3-5-16(21)12-15/h3-5,12,17H,2,6-11,13-14H2,1H3,(H,22,27)
InChIKeyYBMYFHQDSISPEH-UHFFFAOYSA-N
MW406.46 g/mol
LogP0.82
Rot. Bonds5

About ethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate (PubChem CID 45220215) has the molecular formula C20H27FN4O4 and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate
PubChem CID45220215
Molecular FormulaC20H27FN4O4
Molecular Weight406.46 g/mol
Exact Mass406.20
IUPAC Nameethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC2C(=O)NCCN2Cc2cccc(F)c2)CC1
InChIInChI=1S/C20H27FN4O4/c1-2-29-20(28)24-10-8-23(9-11-24)18(26)13-17-19(27)22-6-7-25(17)14-15-4-3-5-16(21)12-15/h3-5,12,17H,2,6-11,13-14H2,1H3,(H,22,27)
InChIKeyYBMYFHQDSISPEH-UHFFFAOYSA-N
XLogP0.82
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(3-fluorophenyl)methyl]piperazin-2-one
CID 45243475
(3S)-4-[(3-fluorophenyl)methyl]-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
CID 42594951
(3R)-3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-4-[(3-fluorophenyl)methyl]piperazin-2-one
CID 42404182
ethyl 2-[1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 2996935
ethyl 4-[2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate
CID 25381314
2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-methylcyclobutyl)acetamide
CID 46970496
3-[[2-[(2R)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]propanamide
CID 95716172
4-[(3-fluorophenyl)methyl]-3-[2-(oxazinan-2-yl)-2-oxoethyl]piperazin-2-one
CID 45242447
2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 45185305
N-[2-(dimethylamino)ethyl]-2-[(2S)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95725614
2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 45210149
2-[(2S)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide
CID 26394507

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate (CID 45220215) is ethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CC2C(=O)NCCN2Cc2cccc(F)c2)CC1.
What is the InChIKey of ethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is YBMYFHQDSISPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O4/c1-2-29-20(28)24-10-8-23(9-11-24)18(26)13-17-19(27)22-6-7-25(17)14-15-4-3-5-16(21)12-15/h3-5,12,17H,2,6-11,13-14H2,1H3,(H,22,27).
What are the key properties of ethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 45220215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).