2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetic acid

C20H19F2N3O4 — CID 110284427

IUPAC2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2cc(F)cc(F)c2)CCN1C(=O)Nc1ccccc1
InChIInChI=1S/C20H19F2N3O4/c21-14-8-13(9-15(22)10-14)12-24-6-7-25(17(19(24)28)11-18(26)27)20(29)23-16-4-2-1-3-5-16/h1-5,8-10,17H,6-7,11-12H2,(H,23,29)(H,26,27)
InChIKeyZIRAKBYFDJAYGY-UHFFFAOYSA-N
MW403.39 g/mol
LogP2.68
Rot. Bonds5

About 2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetic acid

2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetic acid (PubChem CID 110284427) has the molecular formula C20H19F2N3O4 and a molecular weight of 403.39 g/mol. Its IUPAC name is 2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetic acid
PubChem CID110284427
Molecular FormulaC20H19F2N3O4
Molecular Weight403.39 g/mol
Exact Mass403.13
IUPAC Name2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2cc(F)cc(F)c2)CCN1C(=O)Nc1ccccc1
InChIInChI=1S/C20H19F2N3O4/c21-14-8-13(9-15(22)10-14)12-24-6-7-25(17(19(24)28)11-18(26)27)20(29)23-16-4-2-1-3-5-16/h1-5,8-10,17H,6-7,11-12H2,(H,23,29)(H,26,27)
InChIKeyZIRAKBYFDJAYGY-UHFFFAOYSA-N
XLogP2.68
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3,5-difluorophenyl)methyl]-1-(naphthalene-1-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 110284445
2-[1-(cyclobutanecarbonyl)-4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 110284376
2-[1-(4-fluorobenzoyl)-4-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 110284411
2-[1-(cyclobutanecarbonyl)-4-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 110284377
(1R,5S)-N-(4-fluorophenyl)-7-[(3-fluorophenyl)methyl]-8-oxo-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide
CID 146118270
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 71456901
2-[1-benzyl-4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 110284156
2-[1-benzoyl-4-(cyclobutylmethyl)-3-oxopiperazin-2-yl]acetic acid
CID 110284320
1-benzyl-N-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 20965114
2-[2-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347060
methyl 2-[3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetate
CID 656047
tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate
CID 70327646

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetic acid (CID 110284427) is 2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetic acid is O=C(O)CC1C(=O)N(Cc2cc(F)cc(F)c2)CCN1C(=O)Nc1ccccc1.
What is the InChIKey of 2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetic acid?
The InChIKey is ZIRAKBYFDJAYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O4/c21-14-8-13(9-15(22)10-14)12-24-6-7-25(17(19(24)28)11-18(26)27)20(29)23-16-4-2-1-3-5-16/h1-5,8-10,17H,6-7,11-12H2,(H,23,29)(H,26,27).
What are the key properties of 2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetic acid?
2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetic acid has a molecular weight of 403.39 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetic acid is sourced from PubChem (CID 110284427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).