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

C22H23ClF2N2O3S — CID 170958098

IUPAC3-chloro-5-[2-[3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile
SMILESCC1CN(CCc2cc(Cl)cc(C#N)c2)CC1COc1cc(F)c(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H23ClF2N2O3S/c1-14-11-27(4-3-15-5-16(10-26)7-18(23)6-15)12-17(14)13-30-19-8-20(24)22(21(25)9-19)31(2,28)29/h5-9,14,17H,3-4,11-13H2,1-2H3
InChIKeyVEYWPEOCPMGOHA-UHFFFAOYSA-N
MW468.95 g/mol
LogP4.08
Rot. Bonds7

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

3-chloro-5-[2-[3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile (PubChem CID 170958098) has the molecular formula C22H23ClF2N2O3S and a molecular weight of 468.95 g/mol. Its IUPAC name is 3-chloro-5-[2-[3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-[3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile
PubChem CID170958098
Molecular FormulaC22H23ClF2N2O3S
Molecular Weight468.95 g/mol
Exact Mass468.11
IUPAC Name3-chloro-5-[2-[3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile
SMILESCC1CN(CCc2cc(Cl)cc(C#N)c2)CC1COc1cc(F)c(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H23ClF2N2O3S/c1-14-11-27(4-3-15-5-16(10-26)7-18(23)6-15)12-17(14)13-30-19-8-20(24)22(21(25)9-19)31(2,28)29/h5-9,14,17H,3-4,11-13H2,1-2H3
InChIKeyVEYWPEOCPMGOHA-UHFFFAOYSA-N
XLogP4.08
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.95
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-5-[2-[3-methyl-4-[(3-methyl-4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 170957874
3-fluoro-5-[2-[3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 169274918
3-bromo-5-[2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 164906201
3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile
CID 172620644
3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile
CID 172620340
3-chloro-5-[2-[2-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 170957834
3-chloro-5-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile
CID 170957961
5-[2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzene-1,3-dicarbonitrile
CID 164906513
3-chloro-5-[(2S)-2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile
CID 172620456
3-[(1R)-1-hydroxy-2-[(3S,4S)-3-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 172620678
(3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine
CID 175502440
[(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol
CID 174252430

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile?
The IUPAC name of 3-chloro-5-[2-[3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile (CID 170958098) is 3-chloro-5-[2-[3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[2-[3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 3-chloro-5-[2-[3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile is CC1CN(CCc2cc(Cl)cc(C#N)c2)CC1COc1cc(F)c(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 3-chloro-5-[2-[3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile?
The InChIKey is VEYWPEOCPMGOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N2O3S/c1-14-11-27(4-3-15-5-16(10-26)7-18(23)6-15)12-17(14)13-30-19-8-20(24)22(21(25)9-19)31(2,28)29/h5-9,14,17H,3-4,11-13H2,1-2H3.
What are the key properties of 3-chloro-5-[2-[3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile?
3-chloro-5-[2-[3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile has a molecular weight of 468.95 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-[3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 170958098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).