(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one

C19H26F3N3O3 — CID 25022354

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IUPAC(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one
SMILESCC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1
InChIKeyLCDDAGSJHKEABN-MLGOLLRUSA-N
MW401.43 g/mol
LogP1.51
Rot. Bonds6

About (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one (PubChem CID 25022354) has the molecular formula C19H26F3N3O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one
PubChem CID25022354
Molecular FormulaC19H26F3N3O3
Molecular Weight401.43 g/mol
Exact Mass401.19
IUPAC Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one
SMILESCC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1
InChIKeyLCDDAGSJHKEABN-MLGOLLRUSA-N
XLogP1.51
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methylpiperazin-2-one
CID 23646443
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-hydroxyethyl)-3-methyl-1,4-diazepan-2-one
CID 23647119
2-(2-fluorophenyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
CID 4882745
(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(methoxymethyl)piperazin-2-one
CID 25055741
(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(ethoxymethyl)piperazin-2-one
CID 25055743
(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(isopropoxymethyl)piperazin-2-one
CID 25055745
(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(cyclopentyloxymethyl)piperazin-2-one
CID 25055999
(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-((diethylamino)methyl)piperazin-2-one
CID 25056001
(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-((ethyl(methyl)amino)methyl)piperazin-2-one
CID 25056003
(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(morpholinomethyl)piperazin-2-one
CID 25056005
(3R)-3-amino-1-{4-[2-(ethenyloxy)acetyl]piperazin-1-yl}-4-(2-fluorophenyl)butan-1-one
CID 23647147
(R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-1-(2-morpholinoethyl)piperazin-2-one
CID 54580576

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one?
The IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one (CID 25022354) is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one.
What is the SMILES notation for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one?
The canonical SMILES for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one is CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one?
The InChIKey is LCDDAGSJHKEABN-MLGOLLRUSA-N. The full InChI is InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1.
What are the key properties of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one?
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one has a molecular weight of 401.43 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one is sourced from PubChem (CID 25022354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).