4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propylphenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

C32H33F8NO5S — CID 166668761

IUPAC4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propylphenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1[C@]1(S(=O)(=O)c2ccc(F)cc2)CCN(C(=O)C23CCC(C(=O)O)(CC2)CC3)C1
InChIInChI=1S/C32H33F8NO5S/c1-2-3-20-18-21(30(34,31(35,36)37)32(38,39)40)4-9-24(20)29(47(45,46)23-7-5-22(33)6-8-23)16-17-41(19-29)25(42)27-10-13-28(14-11-27,15-12-27)26(43)44/h4-9,18H,2-3,10-17,19H2,1H3,(H,43,44)/t27?,28?,29-/m0/s1
InChIKeyHDVZMFRLIPPSCV-PPUMFKDSSA-N
MW695.67 g/mol
LogP7.39
Rot. Bonds8

About 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propylphenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propylphenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 166668761) has the molecular formula C32H33F8NO5S and a molecular weight of 695.67 g/mol. Its IUPAC name is 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propylphenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propylphenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID166668761
Molecular FormulaC32H33F8NO5S
Molecular Weight695.67 g/mol
Exact Mass695.20
IUPAC Name4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propylphenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1[C@]1(S(=O)(=O)c2ccc(F)cc2)CCN(C(=O)C23CCC(C(=O)O)(CC2)CC3)C1
InChIInChI=1S/C32H33F8NO5S/c1-2-3-20-18-21(30(34,31(35,36)37)32(38,39)40)4-9-24(20)29(47(45,46)23-7-5-22(33)6-8-23)16-17-41(19-29)25(42)27-10-13-28(14-11-27,15-12-27)26(43)44/h4-9,18H,2-3,10-17,19H2,1H3,(H,43,44)/t27?,28?,29-/m0/s1
InChIKeyHDVZMFRLIPPSCV-PPUMFKDSSA-N
XLogP7.39
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.67
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propylphenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propylphenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 166668761) is 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propylphenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propylphenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propylphenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is CCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1[C@]1(S(=O)(=O)c2ccc(F)cc2)CCN(C(=O)C23CCC(C(=O)O)(CC2)CC3)C1.
What is the InChIKey of 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propylphenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is HDVZMFRLIPPSCV-PPUMFKDSSA-N. The full InChI is InChI=1S/C32H33F8NO5S/c1-2-3-20-18-21(30(34,31(35,36)37)32(38,39)40)4-9-24(20)29(47(45,46)23-7-5-22(33)6-8-23)16-17-41(19-29)25(42)27-10-13-28(14-11-27,15-12-27)26(43)44/h4-9,18H,2-3,10-17,19H2,1H3,(H,43,44)/t27?,28?,29-/m0/s1.
What are the key properties of 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propylphenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propylphenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 695.67 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propylphenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 166668761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).