2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile

C20H19ClF3N3O — CID 89021380

IUPAC2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile
SMILESCCNC[C@H](CC=O)N(Cc1ccc(F)c(F)c1F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H19ClF3N3O/c1-2-26-11-16(7-8-28)27(15-5-3-13(10-25)17(21)9-15)12-14-4-6-18(22)20(24)19(14)23/h3-6,8-9,16,26H,2,7,11-12H2,1H3/t16-/m0/s1
InChIKeyLTJFJBIZRXXODE-INIZCTEOSA-N
MW409.84 g/mol
LogP4.20
Rot. Bonds9

About 2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile

2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile (PubChem CID 89021380) has the molecular formula C20H19ClF3N3O and a molecular weight of 409.84 g/mol. Its IUPAC name is 2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile
PubChem CID89021380
Molecular FormulaC20H19ClF3N3O
Molecular Weight409.84 g/mol
Exact Mass409.12
IUPAC Name2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile
SMILESCCNC[C@H](CC=O)N(Cc1ccc(F)c(F)c1F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H19ClF3N3O/c1-2-26-11-16(7-8-28)27(15-5-3-13(10-25)17(21)9-15)12-14-4-6-18(22)20(24)19(14)23/h3-6,8-9,16,26H,2,7,11-12H2,1H3/t16-/m0/s1
InChIKeyLTJFJBIZRXXODE-INIZCTEOSA-N
XLogP4.20
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile (CID 89021380) is 2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile is CCNC[C@H](CC=O)N(Cc1ccc(F)c(F)c1F)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile?
The InChIKey is LTJFJBIZRXXODE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19ClF3N3O/c1-2-26-11-16(7-8-28)27(15-5-3-13(10-25)17(21)9-15)12-14-4-6-18(22)20(24)19(14)23/h3-6,8-9,16,26H,2,7,11-12H2,1H3/t16-/m0/s1.
What are the key properties of 2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile?
2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile has a molecular weight of 409.84 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile is sourced from PubChem (CID 89021380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).