3-[2-[(3S,4S)-3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile

C22H24F2N2O3S — CID 170957895

IUPAC3-[2-[(3S,4S)-3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile
SMILESC[C@@H]1CN(CCc2cccc(C#N)c2)C[C@H]1COc1cc(F)c(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H24F2N2O3S/c1-15-12-26(7-6-16-4-3-5-17(8-16)11-25)13-18(15)14-29-19-9-20(23)22(21(24)10-19)30(2,27)28/h3-5,8-10,15,18H,6-7,12-14H2,1-2H3/t15-,18+/m1/s1
InChIKeyYITIDUONABKGIF-QAPCUYQASA-N
MW434.51 g/mol
LogP3.43
Rot. Bonds7

About 3-[2-[(3S,4S)-3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile

3-[2-[(3S,4S)-3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile (PubChem CID 170957895) has the molecular formula C22H24F2N2O3S and a molecular weight of 434.51 g/mol. Its IUPAC name is 3-[2-[(3S,4S)-3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(3S,4S)-3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile
PubChem CID170957895
Molecular FormulaC22H24F2N2O3S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name3-[2-[(3S,4S)-3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile
SMILESC[C@@H]1CN(CCc2cccc(C#N)c2)C[C@H]1COc1cc(F)c(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H24F2N2O3S/c1-15-12-26(7-6-16-4-3-5-17(8-16)11-25)13-18(15)14-29-19-9-20(23)22(21(24)10-19)30(2,27)28/h3-5,8-10,15,18H,6-7,12-14H2,1-2H3/t15-,18+/m1/s1
InChIKeyYITIDUONABKGIF-QAPCUYQASA-N
XLogP3.43
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S,4S)-3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile?
The IUPAC name of 3-[2-[(3S,4S)-3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile (CID 170957895) is 3-[2-[(3S,4S)-3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 3-[2-[(3S,4S)-3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 3-[2-[(3S,4S)-3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile is C[C@@H]1CN(CCc2cccc(C#N)c2)C[C@H]1COc1cc(F)c(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 3-[2-[(3S,4S)-3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile?
The InChIKey is YITIDUONABKGIF-QAPCUYQASA-N. The full InChI is InChI=1S/C22H24F2N2O3S/c1-15-12-26(7-6-16-4-3-5-17(8-16)11-25)13-18(15)14-29-19-9-20(23)22(21(24)10-19)30(2,27)28/h3-5,8-10,15,18H,6-7,12-14H2,1-2H3/t15-,18+/m1/s1.
What are the key properties of 3-[2-[(3S,4S)-3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile?
3-[2-[(3S,4S)-3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile has a molecular weight of 434.51 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S,4S)-3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 170957895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).