2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile

C22H23ClFN3O — CID 46224678

IUPAC2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile
SMILESCCC(=O)N1CC[C@H](N(Cc2cc(F)ccc2C)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C22H23ClFN3O/c1-3-22(28)26-9-8-20(14-26)27(13-17-10-18(24)6-4-15(17)2)19-7-5-16(12-25)21(23)11-19/h4-7,10-11,20H,3,8-9,13-14H2,1-2H3/t20-/m0/s1
InChIKeyMLRFDIZASVKYGN-FQEVSTJZSA-N
MW399.90 g/mol
LogP4.68
Rot. Bonds5

About 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 46224678) has the molecular formula C22H23ClFN3O and a molecular weight of 399.90 g/mol. Its IUPAC name is 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID46224678
Molecular FormulaC22H23ClFN3O
Molecular Weight399.90 g/mol
Exact Mass399.15
IUPAC Name2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile
SMILESCCC(=O)N1CC[C@H](N(Cc2cc(F)ccc2C)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C22H23ClFN3O/c1-3-22(28)26-9-8-20(14-26)27(13-17-10-18(24)6-4-15(17)2)19-7-5-16(12-25)21(23)11-19/h4-7,10-11,20H,3,8-9,13-14H2,1-2H3/t20-/m0/s1
InChIKeyMLRFDIZASVKYGN-FQEVSTJZSA-N
XLogP4.68
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile (CID 46224678) is 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile is CCC(=O)N1CC[C@H](N(Cc2cc(F)ccc2C)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is MLRFDIZASVKYGN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23ClFN3O/c1-3-22(28)26-9-8-20(14-26)27(13-17-10-18(24)6-4-15(17)2)19-7-5-16(12-25)21(23)11-19/h4-7,10-11,20H,3,8-9,13-14H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 399.90 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 46224678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).