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

C21H21F3N4O — CID 70688809

IUPAC4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1
InChIInChI=1S/C21H21F3N4O/c22-18-12-20(24)19(23)10-15(18)9-16(26)11-21(29)28-7-5-27(6-8-28)17-3-1-14(13-25)2-4-17/h1-4,10,12,16H,5-9,11,26H2/t16-/m1/s1
InChIKeyFBUIQDNORXDEME-MRXNPFEDSA-N
MW402.42 g/mol
LogP2.58
Rot. Bonds5

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

4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile (PubChem CID 70688809) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile
PubChem CID70688809
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1
InChIInChI=1S/C21H21F3N4O/c22-18-12-20(24)19(23)10-15(18)9-16(26)11-21(29)28-7-5-27(6-8-28)17-3-1-14(13-25)2-4-17/h1-4,10,12,16H,5-9,11,26H2/t16-/m1/s1
InChIKeyFBUIQDNORXDEME-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 4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile (CID 70688809) is 4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1.
What is the InChIKey of 4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile?
The InChIKey is FBUIQDNORXDEME-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21F3N4O/c22-18-12-20(24)19(23)10-15(18)9-16(26)11-21(29)28-7-5-27(6-8-28)17-3-1-14(13-25)2-4-17/h1-4,10,12,16H,5-9,11,26H2/t16-/m1/s1.
What are the key properties of 4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile?
4-[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 4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 70688809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).