4-[[(3S)-1-butylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-chlorobenzonitrile

C23H25ClF3N3O2S — CID 46224623

IUPAC4-[[(3S)-1-butylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-chlorobenzonitrile
SMILESCCCCS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C23H25ClF3N3O2S/c1-2-3-12-33(31,32)29-11-10-20(16-29)30(19-9-8-17(14-28)22(24)13-19)15-18-6-4-5-7-21(18)23(25,26)27/h4-9,13,20H,2-3,10-12,15-16H2,1H3/t20-/m0/s1
InChIKeyHIVMNLBUPXZGPA-FQEVSTJZSA-N
MW499.99 g/mol
LogP5.44
Rot. Bonds8

About 4-[[(3S)-1-butylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-chlorobenzonitrile

4-[[(3S)-1-butylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-chlorobenzonitrile (PubChem CID 46224623) has the molecular formula C23H25ClF3N3O2S and a molecular weight of 499.99 g/mol. Its IUPAC name is 4-[[(3S)-1-butylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[(3S)-1-butylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-chlorobenzonitrile
PubChem CID46224623
Molecular FormulaC23H25ClF3N3O2S
Molecular Weight499.99 g/mol
Exact Mass499.13
IUPAC Name4-[[(3S)-1-butylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-chlorobenzonitrile
SMILESCCCCS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C23H25ClF3N3O2S/c1-2-3-12-33(31,32)29-11-10-20(16-29)30(19-9-8-17(14-28)22(24)13-19)15-18-6-4-5-7-21(18)23(25,26)27/h4-9,13,20H,2-3,10-12,15-16H2,1H3/t20-/m0/s1
InChIKeyHIVMNLBUPXZGPA-FQEVSTJZSA-N
XLogP5.44
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.99
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-butylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-chlorobenzonitrile?
The IUPAC name of 4-[[(3S)-1-butylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-chlorobenzonitrile (CID 46224623) is 4-[[(3S)-1-butylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[[(3S)-1-butylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[[(3S)-1-butylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-chlorobenzonitrile is CCCCS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 4-[[(3S)-1-butylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-chlorobenzonitrile?
The InChIKey is HIVMNLBUPXZGPA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25ClF3N3O2S/c1-2-3-12-33(31,32)29-11-10-20(16-29)30(19-9-8-17(14-28)22(24)13-19)15-18-6-4-5-7-21(18)23(25,26)27/h4-9,13,20H,2-3,10-12,15-16H2,1H3/t20-/m0/s1.
What are the key properties of 4-[[(3S)-1-butylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-chlorobenzonitrile?
4-[[(3S)-1-butylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-chlorobenzonitrile has a molecular weight of 499.99 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-butylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-chlorobenzonitrile is sourced from PubChem (CID 46224623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).