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

C28H27F8NO6S — CID 118208048

IUPAC4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-methoxycyclohexane-1-carboxylic acid
SMILESCOC1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCC(C(=O)O)CC1
InChIInChI=1S/C28H27F8NO6S/c1-43-24(12-10-17(11-13-24)22(38)39)23(40)37-15-14-25(16-37,44(41,42)21-8-6-20(29)7-9-21)18-2-4-19(5-3-18)26(30,27(31,32)33)28(34,35)36/h2-9,17H,10-16H2,1H3,(H,38,39)/t17?,24?,25-/m0/s1
InChIKeyVOICMNBKPATLIE-RIIRKCAYSA-N
MW657.58 g/mol
LogP5.68
Rot. Bonds7

About 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-methoxycyclohexane-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]-4-methoxycyclohexane-1-carboxylic acid (PubChem CID 118208048) has the molecular formula C28H27F8NO6S and a molecular weight of 657.58 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]-4-methoxycyclohexane-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]-4-methoxycyclohexane-1-carboxylic acid
PubChem CID118208048
Molecular FormulaC28H27F8NO6S
Molecular Weight657.58 g/mol
Exact Mass657.14
IUPAC Name4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-methoxycyclohexane-1-carboxylic acid
SMILESCOC1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCC(C(=O)O)CC1
InChIInChI=1S/C28H27F8NO6S/c1-43-24(12-10-17(11-13-24)22(38)39)23(40)37-15-14-25(16-37,44(41,42)21-8-6-20(29)7-9-21)18-2-4-19(5-3-18)26(30,27(31,32)33)28(34,35)36/h2-9,17H,10-16H2,1H3,(H,38,39)/t17?,24?,25-/m0/s1
InChIKeyVOICMNBKPATLIE-RIIRKCAYSA-N
XLogP5.68
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.58
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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]-4-methoxycyclohexane-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]-4-methoxycyclohexane-1-carboxylic acid (CID 118208048) is 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-methoxycyclohexane-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]-4-methoxycyclohexane-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]-4-methoxycyclohexane-1-carboxylic acid is COC1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCC(C(=O)O)CC1.
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]-4-methoxycyclohexane-1-carboxylic acid?
The InChIKey is VOICMNBKPATLIE-RIIRKCAYSA-N. The full InChI is InChI=1S/C28H27F8NO6S/c1-43-24(12-10-17(11-13-24)22(38)39)23(40)37-15-14-25(16-37,44(41,42)21-8-6-20(29)7-9-21)18-2-4-19(5-3-18)26(30,27(31,32)33)28(34,35)36/h2-9,17H,10-16H2,1H3,(H,38,39)/t17?,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]-4-methoxycyclohexane-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]-4-methoxycyclohexane-1-carboxylic acid has a molecular weight of 657.58 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]-4-methoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 118208048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).