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

C16H20F3N3O3 — CID 25055741

IUPAC(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(methoxymethyl)piperazin-2-one
SMILESCOC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H20F3N3O3/c1-25-8-14-16(24)21-2-3-22(14)15(23)6-10(20)4-9-5-12(18)13(19)7-11(9)17/h5,7,10,14H,2-4,6,8,20H2,1H3,(H,21,24)/t10-,14-/m1/s1
InChIKeyWHTXKYSPHZDQKQ-QMTHXVAHSA-N
MW359.35 g/mol
LogP0.34
Rot. Bonds6

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

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(methoxymethyl)piperazin-2-one (PubChem CID 25055741) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(methoxymethyl)piperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(methoxymethyl)piperazin-2-one
PubChem CID25055741
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(methoxymethyl)piperazin-2-one
SMILESCOC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H20F3N3O3/c1-25-8-14-16(24)21-2-3-22(14)15(23)6-10(20)4-9-5-12(18)13(19)7-11(9)17/h5,7,10,14H,2-4,6,8,20H2,1H3,(H,21,24)/t10-,14-/m1/s1
InChIKeyWHTXKYSPHZDQKQ-QMTHXVAHSA-N
XLogP0.34
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 50.34
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-(methoxymethyl)piperazin-2-one?
The IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(methoxymethyl)piperazin-2-one (CID 25055741) is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(methoxymethyl)piperazin-2-one.
What is the SMILES notation for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(methoxymethyl)piperazin-2-one?
The canonical SMILES for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(methoxymethyl)piperazin-2-one is COC[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-(methoxymethyl)piperazin-2-one?
The InChIKey is WHTXKYSPHZDQKQ-QMTHXVAHSA-N. The full InChI is InChI=1S/C16H20F3N3O3/c1-25-8-14-16(24)21-2-3-22(14)15(23)6-10(20)4-9-5-12(18)13(19)7-11(9)17/h5,7,10,14H,2-4,6,8,20H2,1H3,(H,21,24)/t10-,14-/m1/s1.
What are the key properties of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(methoxymethyl)piperazin-2-one?
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(methoxymethyl)piperazin-2-one has a molecular weight of 359.35 g/mol, XLogP of 0.34, 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-(methoxymethyl)piperazin-2-one is sourced from PubChem (CID 25055741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).