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

C20H26F3N3O3 — CID 25055999

IUPAC(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(cyclopentyloxymethyl)piperazin-2-one
SMILESN[C@@H](CC(=O)N1CCNC(=O)[C@H]1COC1CCCC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H26F3N3O3/c21-15-10-17(23)16(22)8-12(15)7-13(24)9-19(27)26-6-5-25-20(28)18(26)11-29-14-3-1-2-4-14/h8,10,13-14,18H,1-7,9,11,24H2,(H,25,28)/t13-,18-/m1/s1
InChIKeyAKVGPVSDFURZKX-FZKQIMNGSA-N
MW413.44 g/mol
LogP1.65
Rot. Bonds7

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

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(cyclopentyloxymethyl)piperazin-2-one (PubChem CID 25055999) has the molecular formula C20H26F3N3O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(cyclopentyloxymethyl)piperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(cyclopentyloxymethyl)piperazin-2-one
PubChem CID25055999
Molecular FormulaC20H26F3N3O3
Molecular Weight413.44 g/mol
Exact Mass413.19
IUPAC Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(cyclopentyloxymethyl)piperazin-2-one
SMILESN[C@@H](CC(=O)N1CCNC(=O)[C@H]1COC1CCCC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H26F3N3O3/c21-15-10-17(23)16(22)8-12(15)7-13(24)9-19(27)26-6-5-25-20(28)18(26)11-29-14-3-1-2-4-14/h8,10,13-14,18H,1-7,9,11,24H2,(H,25,28)/t13-,18-/m1/s1
InChIKeyAKVGPVSDFURZKX-FZKQIMNGSA-N
XLogP1.65
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 51.65
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-(cyclopentyloxymethyl)piperazin-2-one?
The IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(cyclopentyloxymethyl)piperazin-2-one (CID 25055999) is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(cyclopentyloxymethyl)piperazin-2-one.
What is the SMILES notation for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(cyclopentyloxymethyl)piperazin-2-one?
The canonical SMILES for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(cyclopentyloxymethyl)piperazin-2-one is N[C@@H](CC(=O)N1CCNC(=O)[C@H]1COC1CCCC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(cyclopentyloxymethyl)piperazin-2-one?
The InChIKey is AKVGPVSDFURZKX-FZKQIMNGSA-N. The full InChI is InChI=1S/C20H26F3N3O3/c21-15-10-17(23)16(22)8-12(15)7-13(24)9-19(27)26-6-5-25-20(28)18(26)11-29-14-3-1-2-4-14/h8,10,13-14,18H,1-7,9,11,24H2,(H,25,28)/t13-,18-/m1/s1.
What are the key properties of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(cyclopentyloxymethyl)piperazin-2-one?
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(cyclopentyloxymethyl)piperazin-2-one has a molecular weight of 413.44 g/mol, XLogP of 1.65, 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-(cyclopentyloxymethyl)piperazin-2-one is sourced from PubChem (CID 25055999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).