[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-3-phenylpropyl] acetate

C29H40FN3O4 — CID 130304203

IUPAC[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-3-phenylpropyl] acetate
SMILESCC(=O)OCC(Cc1ccccc1)N1CCN(C(=O)C(N)Cc2ccc(F)cc2)C(COC(C)(C)C)C1
InChIInChI=1S/C29H40FN3O4/c1-21(34)36-19-25(16-22-8-6-5-7-9-22)32-14-15-33(26(18-32)20-37-29(2,3)4)28(35)27(31)17-23-10-12-24(30)13-11-23/h5-13,25-27H,14-20,31H2,1-4H3
InChIKeyXLWMOLJLHJJBOL-UHFFFAOYSA-N
MW513.65 g/mol
LogP3.20
Rot. Bonds10

About [2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-3-phenylpropyl] acetate

[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-3-phenylpropyl] acetate (PubChem CID 130304203) has the molecular formula C29H40FN3O4 and a molecular weight of 513.65 g/mol. Its IUPAC name is [2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-3-phenylpropyl] acetate.

Molecular Properties

Compound Name[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-3-phenylpropyl] acetate
PubChem CID130304203
Molecular FormulaC29H40FN3O4
Molecular Weight513.65 g/mol
Exact Mass513.30
IUPAC Name[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-3-phenylpropyl] acetate
SMILESCC(=O)OCC(Cc1ccccc1)N1CCN(C(=O)C(N)Cc2ccc(F)cc2)C(COC(C)(C)C)C1
InChIInChI=1S/C29H40FN3O4/c1-21(34)36-19-25(16-22-8-6-5-7-9-22)32-14-15-33(26(18-32)20-37-29(2,3)4)28(35)27(31)17-23-10-12-24(30)13-11-23/h5-13,25-27H,14-20,31H2,1-4H3
InChIKeyXLWMOLJLHJJBOL-UHFFFAOYSA-N
XLogP3.20
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(4-chlorophenyl)butanamide
CID 91378804
N-[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)propyl]-2,2,2-trifluoro-N-(2-fluoroethyl)acetamide
CID 87900648
2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylbutanamide
CID 91142455
2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-phenylpropan-1-one
CID 103814570
2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(3-fluorophenyl)butanamide
CID 90986146
2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 62889985
2-amino-1-(3-methylpyrrolidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119303310
[(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 57161238
(2R)-2-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107218086
tert-butyl N-[(2R)-1-[(2S)-4-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 58737094
(2S)-2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 22691202
tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-3-phenylpropyl] acetate?
The IUPAC name of [2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-3-phenylpropyl] acetate (CID 130304203) is [2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-3-phenylpropyl] acetate.
What is the SMILES notation for [2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-3-phenylpropyl] acetate?
The canonical SMILES for [2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-3-phenylpropyl] acetate is CC(=O)OCC(Cc1ccccc1)N1CCN(C(=O)C(N)Cc2ccc(F)cc2)C(COC(C)(C)C)C1.
What is the InChIKey of [2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-3-phenylpropyl] acetate?
The InChIKey is XLWMOLJLHJJBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O4/c1-21(34)36-19-25(16-22-8-6-5-7-9-22)32-14-15-33(26(18-32)20-37-29(2,3)4)28(35)27(31)17-23-10-12-24(30)13-11-23/h5-13,25-27H,14-20,31H2,1-4H3.
What are the key properties of [2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-3-phenylpropyl] acetate?
[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-3-phenylpropyl] acetate has a molecular weight of 513.65 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-3-phenylpropyl] acetate is sourced from PubChem (CID 130304203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).