2-[1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetic acid

C17H21F2NO5S — CID 166293014

IUPAC2-[1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)C1(O)CCN(S(=O)(=O)CC2Cc3ccccc3C2)CC1
InChIInChI=1S/C17H21F2NO5S/c18-17(19,15(21)22)16(23)5-7-20(8-6-16)26(24,25)11-12-9-13-3-1-2-4-14(13)10-12/h1-4,12,23H,5-11H2,(H,21,22)
InChIKeyJVHIGRKLYZXSTL-UHFFFAOYSA-N
MW389.42 g/mol
LogP1.28
Rot. Bonds5

About 2-[1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetic acid

2-[1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetic acid (PubChem CID 166293014) has the molecular formula C17H21F2NO5S and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetic acid
PubChem CID166293014
Molecular FormulaC17H21F2NO5S
Molecular Weight389.42 g/mol
Exact Mass389.11
IUPAC Name2-[1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)C1(O)CCN(S(=O)(=O)CC2Cc3ccccc3C2)CC1
InChIInChI=1S/C17H21F2NO5S/c18-17(19,15(21)22)16(23)5-7-20(8-6-16)26(24,25)11-12-9-13-3-1-2-4-14(13)10-12/h1-4,12,23H,5-11H2,(H,21,22)
InChIKeyJVHIGRKLYZXSTL-UHFFFAOYSA-N
XLogP1.28
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetic acid (CID 166293014) is 2-[1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetic acid is O=C(O)C(F)(F)C1(O)CCN(S(=O)(=O)CC2Cc3ccccc3C2)CC1.
What is the InChIKey of 2-[1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetic acid?
The InChIKey is JVHIGRKLYZXSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO5S/c18-17(19,15(21)22)16(23)5-7-20(8-6-16)26(24,25)11-12-9-13-3-1-2-4-14(13)10-12/h1-4,12,23H,5-11H2,(H,21,22).
What are the key properties of 2-[1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetic acid?
2-[1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetic acid has a molecular weight of 389.42 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetic acid is sourced from PubChem (CID 166293014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).