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

C30H29F8NO5S — CID 118217848

IUPAC4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1cc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C34CCC(C(=O)O)(CC3)CC4)C2)ccc1F
InChIInChI=1S/C30H29F8NO5S/c1-18-16-21(6-7-22(18)31)45(43,44)27(19-2-4-20(5-3-19)28(32,29(33,34)35)30(36,37)38)14-15-39(17-27)23(40)25-8-11-26(12-9-25,13-10-25)24(41)42/h2-7,16H,8-15,17H2,1H3,(H,41,42)/t25?,26?,27-/m0/s1
InChIKeyIQRYBXXXVMYQFI-RCSZBHJWSA-N
MW667.62 g/mol
LogP6.75
Rot. Bonds6

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

4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 118217848) has the molecular formula C30H29F8NO5S and a molecular weight of 667.62 g/mol. Its IUPAC name is 4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID118217848
Molecular FormulaC30H29F8NO5S
Molecular Weight667.62 g/mol
Exact Mass667.16
IUPAC Name4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1cc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C34CCC(C(=O)O)(CC3)CC4)C2)ccc1F
InChIInChI=1S/C30H29F8NO5S/c1-18-16-21(6-7-22(18)31)45(43,44)27(19-2-4-20(5-3-19)28(32,29(33,34)35)30(36,37)38)14-15-39(17-27)23(40)25-8-11-26(12-9-25,13-10-25)24(41)42/h2-7,16H,8-15,17H2,1H3,(H,41,42)/t25?,26?,27-/m0/s1
InChIKeyIQRYBXXXVMYQFI-RCSZBHJWSA-N
XLogP6.75
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.62
LogP ≤ 56.75
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-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 118217848) is 4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is Cc1cc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C34CCC(C(=O)O)(CC3)CC4)C2)ccc1F.
What is the InChIKey of 4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is IQRYBXXXVMYQFI-RCSZBHJWSA-N. The full InChI is InChI=1S/C30H29F8NO5S/c1-18-16-21(6-7-22(18)31)45(43,44)27(19-2-4-20(5-3-19)28(32,29(33,34)35)30(36,37)38)14-15-39(17-27)23(40)25-8-11-26(12-9-25,13-10-25)24(41)42/h2-7,16H,8-15,17H2,1H3,(H,41,42)/t25?,26?,27-/m0/s1.
What are the key properties of 4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 667.62 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 118217848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).