(3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid

C32H27F9N2O6S — CID 118217712

IUPAC(3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)C1
InChIInChI=1S/C32H27F9N2O6S/c33-22-8-10-23(11-9-22)50(47,48)29(13-15-43(18-29)28(46)42-14-12-19(16-42)27(44)45)20-4-6-21(7-5-20)30(31(36,37)38,32(39,40)41)49-17-24-25(34)2-1-3-26(24)35/h1-11,19H,12-18H2,(H,44,45)/t19-,29+/m1/s1
InChIKeyZZGZDPKJUDQJEO-XBBWARJSSA-N
MW738.63 g/mol
LogP6.54
Rot. Bonds8

About (3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid

(3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 118217712) has the molecular formula C32H27F9N2O6S and a molecular weight of 738.63 g/mol. Its IUPAC name is (3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID118217712
Molecular FormulaC32H27F9N2O6S
Molecular Weight738.63 g/mol
Exact Mass738.14
IUPAC Name(3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)C1
InChIInChI=1S/C32H27F9N2O6S/c33-22-8-10-23(11-9-22)50(47,48)29(13-15-43(18-29)28(46)42-14-12-19(16-42)27(44)45)20-4-6-21(7-5-20)30(31(36,37)38,32(39,40)41)49-17-24-25(34)2-1-3-26(24)35/h1-11,19H,12-18H2,(H,44,45)/t19-,29+/m1/s1
InChIKeyZZGZDPKJUDQJEO-XBBWARJSSA-N
XLogP6.54
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.63
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid
CID 118217713
(3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid
CID 118217726
1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
CID 118208041
2-[(3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetic acid
CID 118217716
1-[3-(4-cyanophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
CID 118208143
[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone
CID 118217725
1-[(2R)-4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone
CID 118217755
4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 118217810
4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-6-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 123538028
[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 118217671
[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
CID 118217653
4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid
CID 118217688

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid (CID 118217712) is (3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CCN(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)C1.
What is the InChIKey of (3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZZGZDPKJUDQJEO-XBBWARJSSA-N. The full InChI is InChI=1S/C32H27F9N2O6S/c33-22-8-10-23(11-9-22)50(47,48)29(13-15-43(18-29)28(46)42-14-12-19(16-42)27(44)45)20-4-6-21(7-5-20)30(31(36,37)38,32(39,40)41)49-17-24-25(34)2-1-3-26(24)35/h1-11,19H,12-18H2,(H,44,45)/t19-,29+/m1/s1.
What are the key properties of (3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 738.63 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118217712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).