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

C23H26F4N2O5S — CID 142845908

IUPAC1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide
SMILESCOCCN1CCC(C(N)=O)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1
InChIInChI=1S/C23H26F4N2O5S/c1-33-15-14-29-12-10-22(11-13-29,21(28)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,(H2,28,30)
InChIKeyYDKJNZZSBYTPBX-UHFFFAOYSA-N
MW518.53 g/mol
LogP3.33
Rot. Bonds10

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

1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 142845908) has the molecular formula C23H26F4N2O5S and a molecular weight of 518.53 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID142845908
Molecular FormulaC23H26F4N2O5S
Molecular Weight518.53 g/mol
Exact Mass518.15
IUPAC Name1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide
SMILESCOCCN1CCC(C(N)=O)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1
InChIInChI=1S/C23H26F4N2O5S/c1-33-15-14-29-12-10-22(11-13-29,21(28)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,(H2,28,30)
InChIKeyYDKJNZZSBYTPBX-UHFFFAOYSA-N
XLogP3.33
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 53.33
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-carboxamide?
The IUPAC name of 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide (CID 142845908) is 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide is COCCN1CCC(C(N)=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-carboxamide?
The InChIKey is YDKJNZZSBYTPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N2O5S/c1-33-15-14-29-12-10-22(11-13-29,21(28)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,(H2,28,30).
What are the key properties of 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide?
1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 518.53 g/mol, XLogP of 3.33, 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-carboxamide is sourced from PubChem (CID 142845908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).