3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine

C26H20F9NO3S — CID 118207981

IUPAC3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCNC1
InChIInChI=1S/C26H20F9NO3S/c27-18-8-10-19(11-9-18)40(37,38)23(12-13-36-15-23)16-4-6-17(7-5-16)24(25(30,31)32,26(33,34)35)39-14-20-21(28)2-1-3-22(20)29/h1-11,36H,12-15H2
InChIKeyMEHSHYGABGFKAG-UHFFFAOYSA-N
MW597.50 g/mol
LogP6.30
Rot. Bonds7

About 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine

3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine (PubChem CID 118207981) has the molecular formula C26H20F9NO3S and a molecular weight of 597.50 g/mol. Its IUPAC name is 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine
PubChem CID118207981
Molecular FormulaC26H20F9NO3S
Molecular Weight597.50 g/mol
Exact Mass597.10
IUPAC Name3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCNC1
InChIInChI=1S/C26H20F9NO3S/c27-18-8-10-19(11-9-18)40(37,38)23(12-13-36-15-23)16-4-6-17(7-5-16)24(25(30,31)32,26(33,34)35)39-14-20-21(28)2-1-3-22(20)29/h1-11,36H,12-15H2
InChIKeyMEHSHYGABGFKAG-UHFFFAOYSA-N
XLogP6.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.50
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine?
The IUPAC name of 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine (CID 118207981) is 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine.
What is the SMILES notation for 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine?
The canonical SMILES for 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCNC1.
What is the InChIKey of 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine?
The InChIKey is MEHSHYGABGFKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F9NO3S/c27-18-8-10-19(11-9-18)40(37,38)23(12-13-36-15-23)16-4-6-17(7-5-16)24(25(30,31)32,26(33,34)35)39-14-20-21(28)2-1-3-22(20)29/h1-11,36H,12-15H2.
What are the key properties of 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine?
3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine has a molecular weight of 597.50 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine is sourced from PubChem (CID 118207981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).