1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid

C25H26F5NO4S — CID 58623069

IUPAC1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C25H26F5NO4S/c26-24(27,25(28,29)30)12-11-17-1-3-18(4-2-17)19-5-9-21(10-6-19)36(34,35)23(22(32)33)13-15-31(16-14-23)20-7-8-20/h1-6,9-10,20H,7-8,11-16H2,(H,32,33)
InChIKeyHAHCXRUZYXYZRD-UHFFFAOYSA-N
MW531.54 g/mol
LogP5.34
Rot. Bonds8

About 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid

1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 58623069) has the molecular formula C25H26F5NO4S and a molecular weight of 531.54 g/mol. Its IUPAC name is 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID58623069
Molecular FormulaC25H26F5NO4S
Molecular Weight531.54 g/mol
Exact Mass531.15
IUPAC Name1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C25H26F5NO4S/c26-24(27,25(28,29)30)12-11-17-1-3-18(4-2-17)19-5-9-21(10-6-19)36(34,35)23(22(32)33)13-15-31(16-14-23)20-7-8-20/h1-6,9-10,20H,7-8,11-16H2,(H,32,33)
InChIKeyHAHCXRUZYXYZRD-UHFFFAOYSA-N
XLogP5.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid (CID 58623069) is 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid is O=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCN(C2CC2)CC1.
What is the InChIKey of 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is HAHCXRUZYXYZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5NO4S/c26-24(27,25(28,29)30)12-11-17-1-3-18(4-2-17)19-5-9-21(10-6-19)36(34,35)23(22(32)33)13-15-31(16-14-23)20-7-8-20/h1-6,9-10,20H,7-8,11-16H2,(H,32,33).
What are the key properties of 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 531.54 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 58623069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).