4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid

C28H25F8NO5S — CID 118207907

IUPAC4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESO=C(O)C12CCC(C(=O)N3CC[C@](c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4)(S(=O)(=O)c4ccc(F)cc4)C3)(CC1)C2
InChIInChI=1S/C28H25F8NO5S/c29-19-5-7-20(8-6-19)43(41,42)25(17-1-3-18(4-2-17)26(30,27(31,32)33)28(34,35)36)13-14-37(16-25)21(38)23-9-11-24(15-23,12-10-23)22(39)40/h1-8H,9-16H2,(H,39,40)/t23?,24?,25-/m0/s1
InChIKeyXHTMLUDJBICVHB-STEQJIOHSA-N
MW639.56 g/mol
LogP6.05
Rot. Bonds6

About 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid

4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 118207907) has the molecular formula C28H25F8NO5S and a molecular weight of 639.56 g/mol. Its IUPAC name is 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID118207907
Molecular FormulaC28H25F8NO5S
Molecular Weight639.56 g/mol
Exact Mass639.13
IUPAC Name4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESO=C(O)C12CCC(C(=O)N3CC[C@](c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4)(S(=O)(=O)c4ccc(F)cc4)C3)(CC1)C2
InChIInChI=1S/C28H25F8NO5S/c29-19-5-7-20(8-6-19)43(41,42)25(17-1-3-18(4-2-17)26(30,27(31,32)33)28(34,35)36)13-14-37(16-25)21(38)23-9-11-24(15-23,12-10-23)22(39)40/h1-8H,9-16H2,(H,39,40)/t23?,24?,25-/m0/s1
InChIKeyXHTMLUDJBICVHB-STEQJIOHSA-N
XLogP6.05
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.56
LogP ≤ 56.05
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)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.1]heptane-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)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 118207907) is 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.1]heptane-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)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.1]heptane-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)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid is O=C(O)C12CCC(C(=O)N3CC[C@](c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4)(S(=O)(=O)c4ccc(F)cc4)C3)(CC1)C2.
What is the InChIKey of 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is XHTMLUDJBICVHB-STEQJIOHSA-N. The full InChI is InChI=1S/C28H25F8NO5S/c29-19-5-7-20(8-6-19)43(41,42)25(17-1-3-18(4-2-17)26(30,27(31,32)33)28(34,35)36)13-14-37(16-25)21(38)23-9-11-24(15-23,12-10-23)22(39)40/h1-8H,9-16H2,(H,39,40)/t23?,24?,25-/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)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid?
4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 639.56 g/mol, XLogP of 6.05, 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-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 118207907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).