2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(2S)-4-oxo-1-(propan-2-ylamino)butan-2-yl]amino]benzonitrile

C22H25ClFN3O — CID 89293881

IUPAC2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(2S)-4-oxo-1-(propan-2-ylamino)butan-2-yl]amino]benzonitrile
SMILESCc1ccc(F)cc1CN(c1ccc(C#N)c(Cl)c1)[C@@H](CC=O)CNC(C)C
InChIInChI=1S/C22H25ClFN3O/c1-15(2)26-13-21(8-9-28)27(14-18-10-19(24)6-4-16(18)3)20-7-5-17(12-25)22(23)11-20/h4-7,9-11,15,21,26H,8,13-14H2,1-3H3/t21-/m0/s1
InChIKeyYGCJZXPCEGASLR-NRFANRHFSA-N
MW401.91 g/mol
LogP4.62
Rot. Bonds9

About 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(2S)-4-oxo-1-(propan-2-ylamino)butan-2-yl]amino]benzonitrile

2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(2S)-4-oxo-1-(propan-2-ylamino)butan-2-yl]amino]benzonitrile (PubChem CID 89293881) has the molecular formula C22H25ClFN3O and a molecular weight of 401.91 g/mol. Its IUPAC name is 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(2S)-4-oxo-1-(propan-2-ylamino)butan-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(2S)-4-oxo-1-(propan-2-ylamino)butan-2-yl]amino]benzonitrile
PubChem CID89293881
Molecular FormulaC22H25ClFN3O
Molecular Weight401.91 g/mol
Exact Mass401.17
IUPAC Name2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(2S)-4-oxo-1-(propan-2-ylamino)butan-2-yl]amino]benzonitrile
SMILESCc1ccc(F)cc1CN(c1ccc(C#N)c(Cl)c1)[C@@H](CC=O)CNC(C)C
InChIInChI=1S/C22H25ClFN3O/c1-15(2)26-13-21(8-9-28)27(14-18-10-19(24)6-4-16(18)3)20-7-5-17(12-25)22(23)11-20/h4-7,9-11,15,21,26H,8,13-14H2,1-3H3/t21-/m0/s1
InChIKeyYGCJZXPCEGASLR-NRFANRHFSA-N
XLogP4.62
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.91
LogP ≤ 54.62
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-[(5-fluoro-2-methylphenyl)methyl-[(2S)-4-oxo-1-(propan-2-ylamino)butan-2-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(2S)-4-oxo-1-(propan-2-ylamino)butan-2-yl]amino]benzonitrile (CID 89293881) is 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(2S)-4-oxo-1-(propan-2-ylamino)butan-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(2S)-4-oxo-1-(propan-2-ylamino)butan-2-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(2S)-4-oxo-1-(propan-2-ylamino)butan-2-yl]amino]benzonitrile is Cc1ccc(F)cc1CN(c1ccc(C#N)c(Cl)c1)[C@@H](CC=O)CNC(C)C.
What is the InChIKey of 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(2S)-4-oxo-1-(propan-2-ylamino)butan-2-yl]amino]benzonitrile?
The InChIKey is YGCJZXPCEGASLR-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25ClFN3O/c1-15(2)26-13-21(8-9-28)27(14-18-10-19(24)6-4-16(18)3)20-7-5-17(12-25)22(23)11-20/h4-7,9-11,15,21,26H,8,13-14H2,1-3H3/t21-/m0/s1.
What are the key properties of 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(2S)-4-oxo-1-(propan-2-ylamino)butan-2-yl]amino]benzonitrile?
2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(2S)-4-oxo-1-(propan-2-ylamino)butan-2-yl]amino]benzonitrile has a molecular weight of 401.91 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(2S)-4-oxo-1-(propan-2-ylamino)butan-2-yl]amino]benzonitrile is sourced from PubChem (CID 89293881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).