methyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate

C28H23F8NO5S — CID 118217696

IUPACmethyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C28H23F8NO5S/c1-41-24(38)37-15-14-25(17-37,43(39,40)20-6-3-2-4-7-20)18-10-12-19(13-11-18)26(27(31,32)33,28(34,35)36)42-16-21-22(29)8-5-9-23(21)30/h2-13H,14-17H2,1H3
InChIKeyDTRHJSKHNGYSQT-UHFFFAOYSA-N
MW637.55 g/mol
LogP6.64
Rot. Bonds7

About methyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate

methyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 118217696) has the molecular formula C28H23F8NO5S and a molecular weight of 637.55 g/mol. Its IUPAC name is methyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate
PubChem CID118217696
Molecular FormulaC28H23F8NO5S
Molecular Weight637.55 g/mol
Exact Mass637.12
IUPAC Namemethyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C28H23F8NO5S/c1-41-24(38)37-15-14-25(17-37,43(39,40)20-6-3-2-4-7-20)18-10-12-19(13-11-18)26(27(31,32)33,28(34,35)36)42-16-21-22(29)8-5-9-23(21)30/h2-13H,14-17H2,1H3
InChIKeyDTRHJSKHNGYSQT-UHFFFAOYSA-N
XLogP6.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.55
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate (CID 118217696) is methyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate is COC(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of methyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is DTRHJSKHNGYSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F8NO5S/c1-41-24(38)37-15-14-25(17-37,43(39,40)20-6-3-2-4-7-20)18-10-12-19(13-11-18)26(27(31,32)33,28(34,35)36)42-16-21-22(29)8-5-9-23(21)30/h2-13H,14-17H2,1H3.
What are the key properties of methyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate?
methyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 637.55 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118217696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).