(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(propan-2-yloxymethyl)piperazin-2-one

C18H24F3N3O3 — CID 25055745

IUPAC(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(propan-2-yloxymethyl)piperazin-2-one
SMILESCC(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H24F3N3O3/c1-10(2)27-9-16-18(26)23-3-4-24(16)17(25)7-12(22)5-11-6-14(20)15(21)8-13(11)19/h6,8,10,12,16H,3-5,7,9,22H2,1-2H3,(H,23,26)/t12-,16-/m1/s1
InChIKeyUNMSUDXXSSQFQK-MLGOLLRUSA-N
MW387.40 g/mol
LogP1.12
Rot. Bonds7

About (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(propan-2-yloxymethyl)piperazin-2-one

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(propan-2-yloxymethyl)piperazin-2-one (PubChem CID 25055745) has the molecular formula C18H24F3N3O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(propan-2-yloxymethyl)piperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(propan-2-yloxymethyl)piperazin-2-one
PubChem CID25055745
Molecular FormulaC18H24F3N3O3
Molecular Weight387.40 g/mol
Exact Mass387.18
IUPAC Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(propan-2-yloxymethyl)piperazin-2-one
SMILESCC(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H24F3N3O3/c1-10(2)27-9-16-18(26)23-3-4-24(16)17(25)7-12(22)5-11-6-14(20)15(21)8-13(11)19/h6,8,10,12,16H,3-5,7,9,22H2,1-2H3,(H,23,26)/t12-,16-/m1/s1
InChIKeyUNMSUDXXSSQFQK-MLGOLLRUSA-N
XLogP1.12
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 51.12
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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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(propan-2-yloxymethyl)piperazin-2-one?
The IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(propan-2-yloxymethyl)piperazin-2-one (CID 25055745) is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(propan-2-yloxymethyl)piperazin-2-one.
What is the SMILES notation for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(propan-2-yloxymethyl)piperazin-2-one?
The canonical SMILES for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(propan-2-yloxymethyl)piperazin-2-one is CC(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-(propan-2-yloxymethyl)piperazin-2-one?
The InChIKey is UNMSUDXXSSQFQK-MLGOLLRUSA-N. The full InChI is InChI=1S/C18H24F3N3O3/c1-10(2)27-9-16-18(26)23-3-4-24(16)17(25)7-12(22)5-11-6-14(20)15(21)8-13(11)19/h6,8,10,12,16H,3-5,7,9,22H2,1-2H3,(H,23,26)/t12-,16-/m1/s1.
What are the key properties of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(propan-2-yloxymethyl)piperazin-2-one?
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(propan-2-yloxymethyl)piperazin-2-one has a molecular weight of 387.40 g/mol, XLogP of 1.12, 7 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-(propan-2-yloxymethyl)piperazin-2-one is sourced from PubChem (CID 25055745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).