2-chloro-4-[[(2S)-1-(methylamino)-4-oxobutan-2-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile

C19H17ClF3N3O — CID 89021377

IUPAC2-chloro-4-[[(2S)-1-(methylamino)-4-oxobutan-2-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile
SMILESCNC[C@H](CC=O)N(Cc1cc(F)cc(F)c1F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H17ClF3N3O/c1-25-10-16(4-5-27)26(15-3-2-12(9-24)17(20)8-15)11-13-6-14(21)7-18(22)19(13)23/h2-3,5-8,16,25H,4,10-11H2,1H3/t16-/m0/s1
InChIKeyAWSKXXOTFNQTEC-INIZCTEOSA-N
MW395.81 g/mol
LogP3.81
Rot. Bonds8

About 2-chloro-4-[[(2S)-1-(methylamino)-4-oxobutan-2-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile

2-chloro-4-[[(2S)-1-(methylamino)-4-oxobutan-2-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile (PubChem CID 89021377) has the molecular formula C19H17ClF3N3O and a molecular weight of 395.81 g/mol. Its IUPAC name is 2-chloro-4-[[(2S)-1-(methylamino)-4-oxobutan-2-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(2S)-1-(methylamino)-4-oxobutan-2-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile
PubChem CID89021377
Molecular FormulaC19H17ClF3N3O
Molecular Weight395.81 g/mol
Exact Mass395.10
IUPAC Name2-chloro-4-[[(2S)-1-(methylamino)-4-oxobutan-2-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile
SMILESCNC[C@H](CC=O)N(Cc1cc(F)cc(F)c1F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H17ClF3N3O/c1-25-10-16(4-5-27)26(15-3-2-12(9-24)17(20)8-15)11-13-6-14(21)7-18(22)19(13)23/h2-3,5-8,16,25H,4,10-11H2,1H3/t16-/m0/s1
InChIKeyAWSKXXOTFNQTEC-INIZCTEOSA-N
XLogP3.81
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile
CID 89021380
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CID 89293881
2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile
CID 59516185
2-chloro-4-[(2-chlorophenyl)methyl-[1-[[(E)-2-methylbut-2-enyl]amino]butan-2-yl]amino]benzonitrile
CID 143480571
2-chloro-4-[(2,3-difluorophenyl)methyl-[(3S)-3-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 68802664
2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]pentanamide
CID 91433762
2-chloro-4-[ethyl(2-ethylbutyl)amino]benzonitrile
CID 63510951
2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 68802608
2,3,5-trifluorobenzonitrile
CID 2776998
N-[(3-chloro-4-cyanophenyl)methyl]-N-methylformamide
CID 145167066
2-(3-chloro-4-cyano-N-prop-2-enylanilino)acetic acid
CID 79263128
2-chloro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(2S)-1-(methylamino)-4-oxobutan-2-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(2S)-1-(methylamino)-4-oxobutan-2-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile (CID 89021377) is 2-chloro-4-[[(2S)-1-(methylamino)-4-oxobutan-2-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(2S)-1-(methylamino)-4-oxobutan-2-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(2S)-1-(methylamino)-4-oxobutan-2-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile is CNC[C@H](CC=O)N(Cc1cc(F)cc(F)c1F)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[(2S)-1-(methylamino)-4-oxobutan-2-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile?
The InChIKey is AWSKXXOTFNQTEC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17ClF3N3O/c1-25-10-16(4-5-27)26(15-3-2-12(9-24)17(20)8-15)11-13-6-14(21)7-18(22)19(13)23/h2-3,5-8,16,25H,4,10-11H2,1H3/t16-/m0/s1.
What are the key properties of 2-chloro-4-[[(2S)-1-(methylamino)-4-oxobutan-2-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile?
2-chloro-4-[[(2S)-1-(methylamino)-4-oxobutan-2-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile has a molecular weight of 395.81 g/mol, XLogP of 3.81, 8 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-(methylamino)-4-oxobutan-2-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile is sourced from PubChem (CID 89021377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).