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

C19H27F3N4O2 — CID 25056001

IUPAC(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(diethylaminomethyl)piperazin-2-one
SMILESCCN(CC)C[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H27F3N4O2/c1-3-25(4-2)11-17-19(28)24-5-6-26(17)18(27)9-13(23)7-12-8-15(21)16(22)10-14(12)20/h8,10,13,17H,3-7,9,11,23H2,1-2H3,(H,24,28)/t13-,17-/m1/s1
InChIKeyMMUOIYIFYYHXAR-CXAGYDPISA-N
MW400.45 g/mol
LogP1.03
Rot. Bonds8

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

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(diethylaminomethyl)piperazin-2-one (PubChem CID 25056001) has the molecular formula C19H27F3N4O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(diethylaminomethyl)piperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(diethylaminomethyl)piperazin-2-one
PubChem CID25056001
Molecular FormulaC19H27F3N4O2
Molecular Weight400.45 g/mol
Exact Mass400.21
IUPAC Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(diethylaminomethyl)piperazin-2-one
SMILESCCN(CC)C[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H27F3N4O2/c1-3-25(4-2)11-17-19(28)24-5-6-26(17)18(27)9-13(23)7-12-8-15(21)16(22)10-14(12)20/h8,10,13,17H,3-7,9,11,23H2,1-2H3,(H,24,28)/t13-,17-/m1/s1
InChIKeyMMUOIYIFYYHXAR-CXAGYDPISA-N
XLogP1.03
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.03
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-(diethylaminomethyl)piperazin-2-one?
The IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(diethylaminomethyl)piperazin-2-one (CID 25056001) is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(diethylaminomethyl)piperazin-2-one.
What is the SMILES notation for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(diethylaminomethyl)piperazin-2-one?
The canonical SMILES for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(diethylaminomethyl)piperazin-2-one is CCN(CC)C[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-(diethylaminomethyl)piperazin-2-one?
The InChIKey is MMUOIYIFYYHXAR-CXAGYDPISA-N. The full InChI is InChI=1S/C19H27F3N4O2/c1-3-25(4-2)11-17-19(28)24-5-6-26(17)18(27)9-13(23)7-12-8-15(21)16(22)10-14(12)20/h8,10,13,17H,3-7,9,11,23H2,1-2H3,(H,24,28)/t13-,17-/m1/s1.
What are the key properties of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(diethylaminomethyl)piperazin-2-one?
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(diethylaminomethyl)piperazin-2-one has a molecular weight of 400.45 g/mol, XLogP of 1.03, 8 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-(diethylaminomethyl)piperazin-2-one is sourced from PubChem (CID 25056001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).