1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid

C23H25F4NO6S — CID 58623160

IUPAC1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCOCCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1
InChIInChI=1S/C23H25F4NO6S/c1-33-15-14-28-12-10-22(11-13-28,21(29)30)35(31,32)19-8-4-17(5-9-19)16-2-6-18(7-3-16)34-23(26,27)20(24)25/h2-9,20H,10-15H2,1H3,(H,29,30)
InChIKeyUVESTFFKNQPCBQ-UHFFFAOYSA-N
MW519.51 g/mol
LogP3.93
Rot. Bonds10

About 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid

1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 58623160) has the molecular formula C23H25F4NO6S and a molecular weight of 519.51 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID58623160
Molecular FormulaC23H25F4NO6S
Molecular Weight519.51 g/mol
Exact Mass519.13
IUPAC Name1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCOCCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1
InChIInChI=1S/C23H25F4NO6S/c1-33-15-14-28-12-10-22(11-13-28,21(29)30)35(31,32)19-8-4-17(5-9-19)16-2-6-18(7-3-16)34-23(26,27)20(24)25/h2-9,20H,10-15H2,1H3,(H,29,30)
InChIKeyUVESTFFKNQPCBQ-UHFFFAOYSA-N
XLogP3.93
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid (CID 58623160) is 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid is COCCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is UVESTFFKNQPCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4NO6S/c1-33-15-14-28-12-10-22(11-13-28,21(29)30)35(31,32)19-8-4-17(5-9-19)16-2-6-18(7-3-16)34-23(26,27)20(24)25/h2-9,20H,10-15H2,1H3,(H,29,30).
What are the key properties of 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 519.51 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 58623160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).