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

C20H18Cl3N3O — CID 45269462

IUPAC2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]amino]benzonitrile
SMILESCCN1C[C@@H](N(Cc2cc(Cl)ccc2Cl)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C20H18Cl3N3O/c1-2-25-12-17(9-20(25)27)26(11-14-7-15(21)4-6-18(14)22)16-5-3-13(10-24)19(23)8-16/h3-8,17H,2,9,11-12H2,1H3/t17-/m0/s1
InChIKeyYNKZIYHMIFFXTG-KRWDZBQOSA-N
MW422.74 g/mol
LogP5.15
Rot. Bonds5

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

2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]amino]benzonitrile (PubChem CID 45269462) has the molecular formula C20H18Cl3N3O and a molecular weight of 422.74 g/mol. Its IUPAC name is 2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]amino]benzonitrile
PubChem CID45269462
Molecular FormulaC20H18Cl3N3O
Molecular Weight422.74 g/mol
Exact Mass421.05
IUPAC Name2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]amino]benzonitrile
SMILESCCN1C[C@@H](N(Cc2cc(Cl)ccc2Cl)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C20H18Cl3N3O/c1-2-25-12-17(9-20(25)27)26(11-14-7-15(21)4-6-18(14)22)16-5-3-13(10-24)19(23)8-16/h3-8,17H,2,9,11-12H2,1H3/t17-/m0/s1
InChIKeyYNKZIYHMIFFXTG-KRWDZBQOSA-N
XLogP5.15
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]amino]benzonitrile (CID 45269462) is 2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]amino]benzonitrile is CCN1C[C@@H](N(Cc2cc(Cl)ccc2Cl)c2ccc(C#N)c(Cl)c2)CC1=O.
What is the InChIKey of 2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is YNKZIYHMIFFXTG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18Cl3N3O/c1-2-25-12-17(9-20(25)27)26(11-14-7-15(21)4-6-18(14)22)16-5-3-13(10-24)19(23)8-16/h3-8,17H,2,9,11-12H2,1H3/t17-/m0/s1.
What are the key properties of 2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 422.74 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 45269462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).