4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(2-methylpropyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

C31H34F7NO5S — CID 118217898

IUPAC4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(2-methylpropyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)Cc1cccc(S(=O)(=O)C2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)c1
InChIInChI=1S/C31H34F7NO5S/c1-19(2)16-20-4-3-5-25(17-20)45(43,44)28(14-15-39(18-28)26(40)21-6-8-22(9-7-21)27(41)42)23-10-12-24(13-11-23)29(32,30(33,34)35)31(36,37)38/h3-5,10-13,17,19,21-22H,6-9,14-16,18H2,1-2H3,(H,41,42)
InChIKeyWYPFCFKFBQBBOK-UHFFFAOYSA-N
MW665.67 g/mol
LogP6.97
Rot. Bonds8

About 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(2-methylpropyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(2-methylpropyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118217898) has the molecular formula C31H34F7NO5S and a molecular weight of 665.67 g/mol. Its IUPAC name is 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(2-methylpropyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(2-methylpropyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID118217898
Molecular FormulaC31H34F7NO5S
Molecular Weight665.67 g/mol
Exact Mass665.20
IUPAC Name4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(2-methylpropyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)Cc1cccc(S(=O)(=O)C2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)c1
InChIInChI=1S/C31H34F7NO5S/c1-19(2)16-20-4-3-5-25(17-20)45(43,44)28(14-15-39(18-28)26(40)21-6-8-22(9-7-21)27(41)42)23-10-12-24(13-11-23)29(32,30(33,34)35)31(36,37)38/h3-5,10-13,17,19,21-22H,6-9,14-16,18H2,1-2H3,(H,41,42)
InChIKeyWYPFCFKFBQBBOK-UHFFFAOYSA-N
XLogP6.97
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.67
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(2-methylpropyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(2-methylpropyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118217898) is 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(2-methylpropyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(2-methylpropyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(2-methylpropyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is CC(C)Cc1cccc(S(=O)(=O)C2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)c1.
What is the InChIKey of 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(2-methylpropyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is WYPFCFKFBQBBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F7NO5S/c1-19(2)16-20-4-3-5-25(17-20)45(43,44)28(14-15-39(18-28)26(40)21-6-8-22(9-7-21)27(41)42)23-10-12-24(13-11-23)29(32,30(33,34)35)31(36,37)38/h3-5,10-13,17,19,21-22H,6-9,14-16,18H2,1-2H3,(H,41,42).
What are the key properties of 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(2-methylpropyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(2-methylpropyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 665.67 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(2-methylpropyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118217898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).