tert-butyl 1-(2-methoxyethyl)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate

C28H37F3N2O5S — CID 58623178

IUPACtert-butyl 1-(2-methoxyethyl)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCOCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CC1
InChIInChI=1S/C28H37F3N2O5S/c1-26(2,3)38-25(34)27(14-16-33(17-15-27)18-19-37-4)39(35,36)23-10-8-22(9-11-23)24-12-7-21(20-32-24)6-5-13-28(29,30)31/h7-12,20H,5-6,13-19H2,1-4H3
InChIKeyYWVYMCSWJMGQEP-UHFFFAOYSA-N
MW570.67 g/mol
LogP5.23
Rot. Bonds10

About tert-butyl 1-(2-methoxyethyl)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate

tert-butyl 1-(2-methoxyethyl)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 58623178) has the molecular formula C28H37F3N2O5S and a molecular weight of 570.67 g/mol. Its IUPAC name is tert-butyl 1-(2-methoxyethyl)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-methoxyethyl)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID58623178
Molecular FormulaC28H37F3N2O5S
Molecular Weight570.67 g/mol
Exact Mass570.24
IUPAC Nametert-butyl 1-(2-methoxyethyl)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCOCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CC1
InChIInChI=1S/C28H37F3N2O5S/c1-26(2,3)38-25(34)27(14-16-33(17-15-27)18-19-37-4)39(35,36)23-10-8-22(9-11-23)24-12-7-21(20-32-24)6-5-13-28(29,30)31/h7-12,20H,5-6,13-19H2,1-4H3
InChIKeyYWVYMCSWJMGQEP-UHFFFAOYSA-N
XLogP5.23
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-methoxyethyl)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-(2-methoxyethyl)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 58623178) is tert-butyl 1-(2-methoxyethyl)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-methoxyethyl)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-(2-methoxyethyl)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate is COCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CC1.
What is the InChIKey of tert-butyl 1-(2-methoxyethyl)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is YWVYMCSWJMGQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N2O5S/c1-26(2,3)38-25(34)27(14-16-33(17-15-27)18-19-37-4)39(35,36)23-10-8-22(9-11-23)24-12-7-21(20-32-24)6-5-13-28(29,30)31/h7-12,20H,5-6,13-19H2,1-4H3.
What are the key properties of tert-butyl 1-(2-methoxyethyl)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate?
tert-butyl 1-(2-methoxyethyl)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 570.67 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-methoxyethyl)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 58623178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).