4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(benzotriazol-1-ylmethyl)piperazin-2-one

C21H21F3N6O2 — CID 54585462

IUPAC4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(benzotriazol-1-ylmethyl)piperazin-2-one
SMILESN[C@@H](CC(=O)N1CCN(Cn2nnc3ccccc32)C(=O)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H21F3N6O2/c22-15-10-17(24)16(23)8-13(15)7-14(25)9-20(31)28-5-6-29(21(32)11-28)12-30-19-4-2-1-3-18(19)26-27-30/h1-4,8,10,14H,5-7,9,11-12,25H2/t14-/m1/s1
InChIKeyCUNRIPAQGSEDEQ-CQSZACIVSA-N
MW446.43 g/mol
LogP1.44
Rot. Bonds6

About 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(benzotriazol-1-ylmethyl)piperazin-2-one

4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(benzotriazol-1-ylmethyl)piperazin-2-one (PubChem CID 54585462) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(benzotriazol-1-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(benzotriazol-1-ylmethyl)piperazin-2-one
PubChem CID54585462
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(benzotriazol-1-ylmethyl)piperazin-2-one
SMILESN[C@@H](CC(=O)N1CCN(Cn2nnc3ccccc32)C(=O)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H21F3N6O2/c22-15-10-17(24)16(23)8-13(15)7-14(25)9-20(31)28-5-6-29(21(32)11-28)12-30-19-4-2-1-3-18(19)26-27-30/h1-4,8,10,14H,5-7,9,11-12,25H2/t14-/m1/s1
InChIKeyCUNRIPAQGSEDEQ-CQSZACIVSA-N
XLogP1.44
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(benzotriazol-1-ylmethyl)piperazin-2-one?
The IUPAC name of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(benzotriazol-1-ylmethyl)piperazin-2-one (CID 54585462) is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(benzotriazol-1-ylmethyl)piperazin-2-one.
What is the SMILES notation for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(benzotriazol-1-ylmethyl)piperazin-2-one?
The canonical SMILES for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(benzotriazol-1-ylmethyl)piperazin-2-one is N[C@@H](CC(=O)N1CCN(Cn2nnc3ccccc32)C(=O)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(benzotriazol-1-ylmethyl)piperazin-2-one?
The InChIKey is CUNRIPAQGSEDEQ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c22-15-10-17(24)16(23)8-13(15)7-14(25)9-20(31)28-5-6-29(21(32)11-28)12-30-19-4-2-1-3-18(19)26-27-30/h1-4,8,10,14H,5-7,9,11-12,25H2/t14-/m1/s1.
What are the key properties of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(benzotriazol-1-ylmethyl)piperazin-2-one?
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(benzotriazol-1-ylmethyl)piperazin-2-one has a molecular weight of 446.43 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(benzotriazol-1-ylmethyl)piperazin-2-one is sourced from PubChem (CID 54585462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).