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

C29H29F8NO5S — CID 118217611

IUPAC4-[(3R)-3-(3-ethyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCCc1cc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)ccc1F
InChIInChI=1S/C29H29F8NO5S/c1-2-17-15-22(11-12-23(17)30)44(42,43)26(13-14-38(16-26)24(39)18-3-5-19(6-4-18)25(40)41)20-7-9-21(10-8-20)27(31,28(32,33)34)29(35,36)37/h7-12,15,18-19H,2-6,13-14,16H2,1H3,(H,40,41)/t18?,19?,26-/m0/s1
InChIKeyIMASCFKPOMBBQD-CPHAMLGRSA-N
MW655.60 g/mol
LogP6.47
Rot. Bonds7

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

4-[(3R)-3-(3-ethyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118217611) has the molecular formula C29H29F8NO5S and a molecular weight of 655.60 g/mol. Its IUPAC name is 4-[(3R)-3-(3-ethyl-4-fluorophenyl)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-[(3R)-3-(3-ethyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID118217611
Molecular FormulaC29H29F8NO5S
Molecular Weight655.60 g/mol
Exact Mass655.16
IUPAC Name4-[(3R)-3-(3-ethyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCCc1cc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)ccc1F
InChIInChI=1S/C29H29F8NO5S/c1-2-17-15-22(11-12-23(17)30)44(42,43)26(13-14-38(16-26)24(39)18-3-5-19(6-4-18)25(40)41)20-7-9-21(10-8-20)27(31,28(32,33)34)29(35,36)37/h7-12,15,18-19H,2-6,13-14,16H2,1H3,(H,40,41)/t18?,19?,26-/m0/s1
InChIKeyIMASCFKPOMBBQD-CPHAMLGRSA-N
XLogP6.47
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.60
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3R)-3-(3-ethyl-4-fluorophenyl)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-[(3R)-3-(3-ethyl-4-fluorophenyl)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-[(3R)-3-(3-ethyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118217611) is 4-[(3R)-3-(3-ethyl-4-fluorophenyl)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-[(3R)-3-(3-ethyl-4-fluorophenyl)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-[(3R)-3-(3-ethyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is CCc1cc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)ccc1F.
What is the InChIKey of 4-[(3R)-3-(3-ethyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is IMASCFKPOMBBQD-CPHAMLGRSA-N. The full InChI is InChI=1S/C29H29F8NO5S/c1-2-17-15-22(11-12-23(17)30)44(42,43)26(13-14-38(16-26)24(39)18-3-5-19(6-4-18)25(40)41)20-7-9-21(10-8-20)27(31,28(32,33)34)29(35,36)37/h7-12,15,18-19H,2-6,13-14,16H2,1H3,(H,40,41)/t18?,19?,26-/m0/s1.
What are the key properties of 4-[(3R)-3-(3-ethyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[(3R)-3-(3-ethyl-4-fluorophenyl)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 655.60 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(3-ethyl-4-fluorophenyl)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 118217611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).