2-chloro-4-[(2-fluorophenyl)methyl-[(2S)-4-oxo-1-(pentan-3-ylamino)butan-2-yl]amino]benzonitrile

C23H27ClFN3O — CID 89021395

IUPAC2-chloro-4-[(2-fluorophenyl)methyl-[(2S)-4-oxo-1-(pentan-3-ylamino)butan-2-yl]amino]benzonitrile
SMILESCCC(CC)NC[C@H](CC=O)N(Cc1ccccc1F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C23H27ClFN3O/c1-3-19(4-2)27-15-21(11-12-29)28(16-18-7-5-6-8-23(18)25)20-10-9-17(14-26)22(24)13-20/h5-10,12-13,19,21,27H,3-4,11,15-16H2,1-2H3/t21-/m0/s1
InChIKeyOGXUBHWTHGGLTA-NRFANRHFSA-N
MW415.94 g/mol
LogP5.09
Rot. Bonds11

About 2-chloro-4-[(2-fluorophenyl)methyl-[(2S)-4-oxo-1-(pentan-3-ylamino)butan-2-yl]amino]benzonitrile

2-chloro-4-[(2-fluorophenyl)methyl-[(2S)-4-oxo-1-(pentan-3-ylamino)butan-2-yl]amino]benzonitrile (PubChem CID 89021395) has the molecular formula C23H27ClFN3O and a molecular weight of 415.94 g/mol. Its IUPAC name is 2-chloro-4-[(2-fluorophenyl)methyl-[(2S)-4-oxo-1-(pentan-3-ylamino)butan-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-fluorophenyl)methyl-[(2S)-4-oxo-1-(pentan-3-ylamino)butan-2-yl]amino]benzonitrile
PubChem CID89021395
Molecular FormulaC23H27ClFN3O
Molecular Weight415.94 g/mol
Exact Mass415.18
IUPAC Name2-chloro-4-[(2-fluorophenyl)methyl-[(2S)-4-oxo-1-(pentan-3-ylamino)butan-2-yl]amino]benzonitrile
SMILESCCC(CC)NC[C@H](CC=O)N(Cc1ccccc1F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C23H27ClFN3O/c1-3-19(4-2)27-15-21(11-12-29)28(16-18-7-5-6-8-23(18)25)20-10-9-17(14-26)22(24)13-20/h5-10,12-13,19,21,27H,3-4,11,15-16H2,1-2H3/t21-/m0/s1
InChIKeyOGXUBHWTHGGLTA-NRFANRHFSA-N
XLogP5.09
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.94
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-fluorophenyl)methyl-[(2S)-4-oxo-1-(pentan-3-ylamino)butan-2-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-fluorophenyl)methyl-[(2S)-4-oxo-1-(pentan-3-ylamino)butan-2-yl]amino]benzonitrile (CID 89021395) is 2-chloro-4-[(2-fluorophenyl)methyl-[(2S)-4-oxo-1-(pentan-3-ylamino)butan-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-fluorophenyl)methyl-[(2S)-4-oxo-1-(pentan-3-ylamino)butan-2-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-fluorophenyl)methyl-[(2S)-4-oxo-1-(pentan-3-ylamino)butan-2-yl]amino]benzonitrile is CCC(CC)NC[C@H](CC=O)N(Cc1ccccc1F)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2-fluorophenyl)methyl-[(2S)-4-oxo-1-(pentan-3-ylamino)butan-2-yl]amino]benzonitrile?
The InChIKey is OGXUBHWTHGGLTA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27ClFN3O/c1-3-19(4-2)27-15-21(11-12-29)28(16-18-7-5-6-8-23(18)25)20-10-9-17(14-26)22(24)13-20/h5-10,12-13,19,21,27H,3-4,11,15-16H2,1-2H3/t21-/m0/s1.
What are the key properties of 2-chloro-4-[(2-fluorophenyl)methyl-[(2S)-4-oxo-1-(pentan-3-ylamino)butan-2-yl]amino]benzonitrile?
2-chloro-4-[(2-fluorophenyl)methyl-[(2S)-4-oxo-1-(pentan-3-ylamino)butan-2-yl]amino]benzonitrile has a molecular weight of 415.94 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-fluorophenyl)methyl-[(2S)-4-oxo-1-(pentan-3-ylamino)butan-2-yl]amino]benzonitrile is sourced from PubChem (CID 89021395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).