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

C21H20Cl3N3O2 — CID 24990839

IUPAC2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](N(Cc2cc(Cl)ccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H20Cl3N3O2/c1-13(28)21(29)26-7-6-18(12-26)27(11-15-8-16(22)3-5-19(15)23)17-4-2-14(10-25)20(24)9-17/h2-5,8-9,13,18,28H,6-7,11-12H2,1H3/t13-,18-/m0/s1
InChIKeyCMZXSMVOPYKKIR-UGSOOPFHSA-N
MW452.77 g/mol
LogP4.51
Rot. Bonds5

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

2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 24990839) has the molecular formula C21H20Cl3N3O2 and a molecular weight of 452.77 g/mol. Its IUPAC name is 2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
PubChem CID24990839
Molecular FormulaC21H20Cl3N3O2
Molecular Weight452.77 g/mol
Exact Mass451.06
IUPAC Name2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](N(Cc2cc(Cl)ccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H20Cl3N3O2/c1-13(28)21(29)26-7-6-18(12-26)27(11-15-8-16(22)3-5-19(15)23)17-4-2-14(10-25)20(24)9-17/h2-5,8-9,13,18,28H,6-7,11-12H2,1H3/t13-,18-/m0/s1
InChIKeyCMZXSMVOPYKKIR-UGSOOPFHSA-N
XLogP4.51
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.77
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile (CID 24990839) is 2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile is C[C@H](O)C(=O)N1CC[C@H](N(Cc2cc(Cl)ccc2Cl)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is CMZXSMVOPYKKIR-UGSOOPFHSA-N. The full InChI is InChI=1S/C21H20Cl3N3O2/c1-13(28)21(29)26-7-6-18(12-26)27(11-15-8-16(22)3-5-19(15)23)17-4-2-14(10-25)20(24)9-17/h2-5,8-9,13,18,28H,6-7,11-12H2,1H3/t13-,18-/m0/s1.
What are the key properties of 2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 452.77 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2,5-dichlorophenyl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 24990839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).