3,3-difluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid

C20H17F6NO6S — CID 18333762

IUPAC3,3-difluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid
SMILESO=C(O)C1N(S(=O)(=O)c2ccc(OCc3cc(F)ccc3C(F)(F)F)cc2)CC(O)CC1(F)F
InChIInChI=1S/C20H17F6NO6S/c21-12-1-6-16(20(24,25)26)11(7-12)10-33-14-2-4-15(5-3-14)34(31,32)27-9-13(28)8-19(22,23)17(27)18(29)30/h1-7,13,17,28H,8-10H2,(H,29,30)
InChIKeyMGVOYHSVLAJGDQ-UHFFFAOYSA-N
MW513.41 g/mol
LogP3.27
Rot. Bonds6

About 3,3-difluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid

3,3-difluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid (PubChem CID 18333762) has the molecular formula C20H17F6NO6S and a molecular weight of 513.41 g/mol. Its IUPAC name is 3,3-difluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid
PubChem CID18333762
Molecular FormulaC20H17F6NO6S
Molecular Weight513.41 g/mol
Exact Mass513.07
IUPAC Name3,3-difluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid
SMILESO=C(O)C1N(S(=O)(=O)c2ccc(OCc3cc(F)ccc3C(F)(F)F)cc2)CC(O)CC1(F)F
InChIInChI=1S/C20H17F6NO6S/c21-12-1-6-16(20(24,25)26)11(7-12)10-33-14-2-4-15(5-3-14)34(31,32)27-9-13(28)8-19(22,23)17(27)18(29)30/h1-7,13,17,28H,8-10H2,(H,29,30)
InChIKeyMGVOYHSVLAJGDQ-UHFFFAOYSA-N
XLogP3.27
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid?
The IUPAC name of 3,3-difluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid (CID 18333762) is 3,3-difluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid?
The canonical SMILES for 3,3-difluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid is O=C(O)C1N(S(=O)(=O)c2ccc(OCc3cc(F)ccc3C(F)(F)F)cc2)CC(O)CC1(F)F.
What is the InChIKey of 3,3-difluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid?
The InChIKey is MGVOYHSVLAJGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6NO6S/c21-12-1-6-16(20(24,25)26)11(7-12)10-33-14-2-4-15(5-3-14)34(31,32)27-9-13(28)8-19(22,23)17(27)18(29)30/h1-7,13,17,28H,8-10H2,(H,29,30).
What are the key properties of 3,3-difluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid?
3,3-difluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid has a molecular weight of 513.41 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid is sourced from PubChem (CID 18333762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).