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

C23H24ClF4NO5S — CID 86604257

IUPAC1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C23H23F4NO5S.ClH/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);1H
InChIKeyDJNBDXNBJNLACO-UHFFFAOYSA-N
MW537.96 g/mol
LogP4.87
Rot. Bonds8

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

1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride (PubChem CID 86604257) has the molecular formula C23H24ClF4NO5S and a molecular weight of 537.96 g/mol. Its IUPAC name is 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride
PubChem CID86604257
Molecular FormulaC23H24ClF4NO5S
Molecular Weight537.96 g/mol
Exact Mass537.10
IUPAC Name1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C23H23F4NO5S.ClH/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);1H
InChIKeyDJNBDXNBJNLACO-UHFFFAOYSA-N
XLogP4.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.96
LogP ≤ 54.87
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;hydrochloride?
The IUPAC name of 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride (CID 86604257) is 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride is Cl.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;hydrochloride?
The InChIKey is DJNBDXNBJNLACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4NO5S.ClH/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);1H.
What are the key properties of 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride?
1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride has a molecular weight of 537.96 g/mol, XLogP of 4.87, 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;hydrochloride is sourced from PubChem (CID 86604257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).