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

C23H23F4NO5S — CID 58623155

IUPAC1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C23H23F4NO5S/c24-20(25)23(26,27)33-18-7-1-15(2-8-18)16-3-9-19(10-4-16)34(31,32)22(21(29)30)11-13-28(14-12-22)17-5-6-17/h1-4,7-10,17,20H,5-6,11-14H2,(H,29,30)
InChIKeyLYNFNZDQHQSKFP-UHFFFAOYSA-N
MW501.50 g/mol
LogP4.45
Rot. Bonds8

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

1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 58623155) has the molecular formula C23H23F4NO5S and a molecular weight of 501.50 g/mol. Its IUPAC name is 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID58623155
Molecular FormulaC23H23F4NO5S
Molecular Weight501.50 g/mol
Exact Mass501.12
IUPAC Name1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C23H23F4NO5S/c24-20(25)23(26,27)33-18-7-1-15(2-8-18)16-3-9-19(10-4-16)34(31,32)22(21(29)30)11-13-28(14-12-22)17-5-6-17/h1-4,7-10,17,20H,5-6,11-14H2,(H,29,30)
InChIKeyLYNFNZDQHQSKFP-UHFFFAOYSA-N
XLogP4.45
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 54.45
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-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid (CID 58623155) is 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid is O=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CCN(C2CC2)CC1.
What is the InChIKey of 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is LYNFNZDQHQSKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4NO5S/c24-20(25)23(26,27)33-18-7-1-15(2-8-18)16-3-9-19(10-4-16)34(31,32)22(21(29)30)11-13-28(14-12-22)17-5-6-17/h1-4,7-10,17,20H,5-6,11-14H2,(H,29,30).
What are the key properties of 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 501.50 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 58623155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).