6-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid

C35H30F9NO6S — CID 118217637

IUPAC6-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2(C1)CC(C(=O)N1CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C1)C2
InChIInChI=1S/C35H30F9NO6S/c36-24-8-10-25(11-9-24)52(49,50)32(12-13-45(19-32)29(46)20-14-31(15-20)16-21(17-31)30(47)48)22-4-6-23(7-5-22)33(34(39,40)41,35(42,43)44)51-18-26-27(37)2-1-3-28(26)38/h1-11,20-21H,12-19H2,(H,47,48)/t20?,21?,31?,32-/m0/s1
InChIKeyYMXPSOKWRMXCRD-AZDLHLSDSA-N
MW763.68 g/mol
LogP7.43
Rot. Bonds9

About 6-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid

6-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 118217637) has the molecular formula C35H30F9NO6S and a molecular weight of 763.68 g/mol. Its IUPAC name is 6-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID118217637
Molecular FormulaC35H30F9NO6S
Molecular Weight763.68 g/mol
Exact Mass763.17
IUPAC Name6-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2(C1)CC(C(=O)N1CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C1)C2
InChIInChI=1S/C35H30F9NO6S/c36-24-8-10-25(11-9-24)52(49,50)32(12-13-45(19-32)29(46)20-14-31(15-20)16-21(17-31)30(47)48)22-4-6-23(7-5-22)33(34(39,40)41,35(42,43)44)51-18-26-27(37)2-1-3-28(26)38/h1-11,20-21H,12-19H2,(H,47,48)/t20?,21?,31?,32-/m0/s1
InChIKeyYMXPSOKWRMXCRD-AZDLHLSDSA-N
XLogP7.43
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.68
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid (CID 118217637) is 6-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid is O=C(O)C1CC2(C1)CC(C(=O)N1CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C1)C2.
What is the InChIKey of 6-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is YMXPSOKWRMXCRD-AZDLHLSDSA-N. The full InChI is InChI=1S/C35H30F9NO6S/c36-24-8-10-25(11-9-24)52(49,50)32(12-13-45(19-32)29(46)20-14-31(15-20)16-21(17-31)30(47)48)22-4-6-23(7-5-22)33(34(39,40)41,35(42,43)44)51-18-26-27(37)2-1-3-28(26)38/h1-11,20-21H,12-19H2,(H,47,48)/t20?,21?,31?,32-/m0/s1.
What are the key properties of 6-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid?
6-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 763.68 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 118217637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).