4-[3-[3-(2,2-difluoroethyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

C29H28F9NO5S — CID 118208012

IUPAC4-[3-[3-(2,2-difluoroethyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CCC(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3cccc(CC(F)F)c3)C2)CC1
InChIInChI=1S/C29H28F9NO5S/c30-23(31)15-17-2-1-3-22(14-17)45(43,44)26(12-13-39(16-26)24(40)18-4-6-19(7-5-18)25(41)42)20-8-10-21(11-9-20)27(32,28(33,34)35)29(36,37)38/h1-3,8-11,14,18-19,23H,4-7,12-13,15-16H2,(H,41,42)
InChIKeyWWQOWBJZZJVKDB-UHFFFAOYSA-N
MW673.59 g/mol
LogP6.58
Rot. Bonds8

About 4-[3-[3-(2,2-difluoroethyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

4-[3-[3-(2,2-difluoroethyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118208012) has the molecular formula C29H28F9NO5S and a molecular weight of 673.59 g/mol. Its IUPAC name is 4-[3-[3-(2,2-difluoroethyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[3-(2,2-difluoroethyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID118208012
Molecular FormulaC29H28F9NO5S
Molecular Weight673.59 g/mol
Exact Mass673.15
IUPAC Name4-[3-[3-(2,2-difluoroethyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CCC(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3cccc(CC(F)F)c3)C2)CC1
InChIInChI=1S/C29H28F9NO5S/c30-23(31)15-17-2-1-3-22(14-17)45(43,44)26(12-13-39(16-26)24(40)18-4-6-19(7-5-18)25(41)42)20-8-10-21(11-9-20)27(32,28(33,34)35)29(36,37)38/h1-3,8-11,14,18-19,23H,4-7,12-13,15-16H2,(H,41,42)
InChIKeyWWQOWBJZZJVKDB-UHFFFAOYSA-N
XLogP6.58
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.59
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-[3-(2,2-difluoroethyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2,2-difluoroethyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[3-(2,2-difluoroethyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118208012) is 4-[3-[3-(2,2-difluoroethyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[3-(2,2-difluoroethyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[3-(2,2-difluoroethyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)N2CCC(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3cccc(CC(F)F)c3)C2)CC1.
What is the InChIKey of 4-[3-[3-(2,2-difluoroethyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is WWQOWBJZZJVKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F9NO5S/c30-23(31)15-17-2-1-3-22(14-17)45(43,44)26(12-13-39(16-26)24(40)18-4-6-19(7-5-18)25(41)42)20-8-10-21(11-9-20)27(32,28(33,34)35)29(36,37)38/h1-3,8-11,14,18-19,23H,4-7,12-13,15-16H2,(H,41,42).
What are the key properties of 4-[3-[3-(2,2-difluoroethyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[3-[3-(2,2-difluoroethyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 673.59 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2,2-difluoroethyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118208012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).