1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid

C23H25F5N2O4S — CID 58623144

IUPAC1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1
InChIInChI=1S/C23H25F5N2O4S/c1-2-30-13-11-21(12-14-30,20(31)32)35(33,34)18-6-4-17(5-7-18)19-8-3-16(15-29-19)9-10-22(24,25)23(26,27)28/h3-8,15H,2,9-14H2,1H3,(H,31,32)
InChIKeyAFBCUGAIJOXLQY-UHFFFAOYSA-N
MW520.52 g/mol
LogP4.59
Rot. Bonds8

About 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid

1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 58623144) has the molecular formula C23H25F5N2O4S and a molecular weight of 520.52 g/mol. Its IUPAC name is 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID58623144
Molecular FormulaC23H25F5N2O4S
Molecular Weight520.52 g/mol
Exact Mass520.15
IUPAC Name1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1
InChIInChI=1S/C23H25F5N2O4S/c1-2-30-13-11-21(12-14-30,20(31)32)35(33,34)18-6-4-17(5-7-18)19-8-3-16(15-29-19)9-10-22(24,25)23(26,27)28/h3-8,15H,2,9-14H2,1H3,(H,31,32)
InChIKeyAFBCUGAIJOXLQY-UHFFFAOYSA-N
XLogP4.59
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid (CID 58623144) is 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid is CCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1.
What is the InChIKey of 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is AFBCUGAIJOXLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N2O4S/c1-2-30-13-11-21(12-14-30,20(31)32)35(33,34)18-6-4-17(5-7-18)19-8-3-16(15-29-19)9-10-22(24,25)23(26,27)28/h3-8,15H,2,9-14H2,1H3,(H,31,32).
What are the key properties of 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 520.52 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 58623144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).