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

C28H28F7NO6S — CID 123522355

IUPAC4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(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)cc1
InChIInChI=1S/C28H28F7NO6S/c1-42-21-10-12-22(13-11-21)43(40,41)25(14-15-36(16-25)23(37)17-2-4-18(5-3-17)24(38)39)19-6-8-20(9-7-19)26(29,27(30,31)32)28(33,34)35/h6-13,17-18H,2-5,14-16H2,1H3,(H,38,39)
InChIKeyPHWSECSLTQRKEH-UHFFFAOYSA-N
MW639.59 g/mol
LogP5.78
Rot. Bonds7

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

4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 123522355) has the molecular formula C28H28F7NO6S and a molecular weight of 639.59 g/mol. Its IUPAC name is 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methoxyphenyl)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-(4-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID123522355
Molecular FormulaC28H28F7NO6S
Molecular Weight639.59 g/mol
Exact Mass639.15
IUPAC Name4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(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)cc1
InChIInChI=1S/C28H28F7NO6S/c1-42-21-10-12-22(13-11-21)43(40,41)25(14-15-36(16-25)23(37)17-2-4-18(5-3-17)24(38)39)19-6-8-20(9-7-19)26(29,27(30,31)32)28(33,34)35/h6-13,17-18H,2-5,14-16H2,1H3,(H,38,39)
InChIKeyPHWSECSLTQRKEH-UHFFFAOYSA-N
XLogP5.78
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.59
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(4-methoxyphenyl)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-(4-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 123522355) is 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is COc1ccc(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)cc1.
What is the InChIKey of 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is PHWSECSLTQRKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F7NO6S/c1-42-21-10-12-22(13-11-21)43(40,41)25(14-15-36(16-25)23(37)17-2-4-18(5-3-17)24(38)39)19-6-8-20(9-7-19)26(29,27(30,31)32)28(33,34)35/h6-13,17-18H,2-5,14-16H2,1H3,(H,38,39).
What are the key properties of 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 639.59 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-(4-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123522355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).