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

C20H17ClF3N3O — CID 59516185

IUPAC2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile
SMILESCCN1C[C@@H](N(Cc2cc(F)cc(F)c2F)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C20H17ClF3N3O/c1-2-26-11-16(8-19(26)28)27(15-4-3-12(9-25)17(21)7-15)10-13-5-14(22)6-18(23)20(13)24/h3-7,16H,2,8,10-11H2,1H3/t16-/m0/s1
InChIKeyBMELTLLCWMAQQQ-INIZCTEOSA-N
MW407.82 g/mol
LogP4.26
Rot. Bonds5

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

2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile (PubChem CID 59516185) has the molecular formula C20H17ClF3N3O and a molecular weight of 407.82 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile
PubChem CID59516185
Molecular FormulaC20H17ClF3N3O
Molecular Weight407.82 g/mol
Exact Mass407.10
IUPAC Name2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile
SMILESCCN1C[C@@H](N(Cc2cc(F)cc(F)c2F)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C20H17ClF3N3O/c1-2-26-11-16(8-19(26)28)27(15-4-3-12(9-25)17(21)7-15)10-13-5-14(22)6-18(23)20(13)24/h3-7,16H,2,8,10-11H2,1H3/t16-/m0/s1
InChIKeyBMELTLLCWMAQQQ-INIZCTEOSA-N
XLogP4.26
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 59516232
2-chloro-4-[(2,4-difluorophenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile
CID 59516209
2-chloro-4-[(2,5-difluorophenyl)methyl-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino]benzonitrile
CID 59516296
2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile
CID 59516208
2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704314
2-chloro-4-[[(2S)-1-(methylamino)-4-oxobutan-2-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile
CID 89021377
2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 68802608
2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
CID 143704146
4-butan-2-yl-1-ethylpyrrolidin-2-one;1-chloro-3-ethyl-2-fluorobenzene;2-chloro-4-methylbenzonitrile
CID 143629437
2-chloro-4-[(2,5-dichlorophenyl)methyl-(1-formylpyrrolidin-3-yl)amino]benzonitrile
CID 143704449
2-chloro-4-[[(3S)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
CID 59454637
2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 71091653

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile (CID 59516185) is 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile is CCN1C[C@@H](N(Cc2cc(F)cc(F)c2F)c2ccc(C#N)c(Cl)c2)CC1=O.
What is the InChIKey of 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile?
The InChIKey is BMELTLLCWMAQQQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17ClF3N3O/c1-2-26-11-16(8-19(26)28)27(15-4-3-12(9-25)17(21)7-15)10-13-5-14(22)6-18(23)20(13)24/h3-7,16H,2,8,10-11H2,1H3/t16-/m0/s1.
What are the key properties of 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile?
2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile has a molecular weight of 407.82 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile is sourced from PubChem (CID 59516185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).