2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile

C21H21F3N4O — CID 70693035

IUPAC2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C21H21F3N4O/c22-17-12-19(24)18(23)10-15(17)9-16(26)11-21(29)28-7-5-27(6-8-28)20-4-2-1-3-14(20)13-25/h1-4,10,12,16H,5-9,11,26H2/t16-/m1/s1
InChIKeyLTYBWJDVOQLBCU-MRXNPFEDSA-N
MW402.42 g/mol
LogP2.58
Rot. Bonds5

About 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile

2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile (PubChem CID 70693035) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile
PubChem CID70693035
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C21H21F3N4O/c22-17-12-19(24)18(23)10-15(17)9-16(26)11-21(29)28-7-5-27(6-8-28)20-4-2-1-3-14(20)13-25/h1-4,10,12,16H,5-9,11,26H2/t16-/m1/s1
InChIKeyLTYBWJDVOQLBCU-MRXNPFEDSA-N
XLogP2.58
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
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 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile (CID 70693035) is 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1.
What is the InChIKey of 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile?
The InChIKey is LTYBWJDVOQLBCU-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21F3N4O/c22-17-12-19(24)18(23)10-15(17)9-16(26)11-21(29)28-7-5-27(6-8-28)20-4-2-1-3-14(20)13-25/h1-4,10,12,16H,5-9,11,26H2/t16-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile?
2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile has a molecular weight of 402.42 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 70693035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).