tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate

C29H39F2NO5S — CID 58623142

IUPACtert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate
SMILESCOCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3ccc(CCC(C)(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H39F2NO5S/c1-27(2,3)37-26(33)29(16-18-32(19-17-29)20-21-36-5)38(34,35)25-12-10-24(11-13-25)23-8-6-22(7-9-23)14-15-28(4,30)31/h6-13H,14-21H2,1-5H3
InChIKeyYTWVMUDXSRZFIL-UHFFFAOYSA-N
MW551.70 g/mol
LogP5.54
Rot. Bonds10

About tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate

tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate (PubChem CID 58623142) has the molecular formula C29H39F2NO5S and a molecular weight of 551.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate
PubChem CID58623142
Molecular FormulaC29H39F2NO5S
Molecular Weight551.70 g/mol
Exact Mass551.25
IUPAC Nametert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate
SMILESCOCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3ccc(CCC(C)(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H39F2NO5S/c1-27(2,3)37-26(33)29(16-18-32(19-17-29)20-21-36-5)38(34,35)25-12-10-24(11-13-25)23-8-6-22(7-9-23)14-15-28(4,30)31/h6-13H,14-21H2,1-5H3
InChIKeyYTWVMUDXSRZFIL-UHFFFAOYSA-N
XLogP5.54
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.70
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate (CID 58623142) is tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate is COCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3ccc(CCC(C)(F)F)cc3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate?
The InChIKey is YTWVMUDXSRZFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2NO5S/c1-27(2,3)37-26(33)29(16-18-32(19-17-29)20-21-36-5)38(34,35)25-12-10-24(11-13-25)23-8-6-22(7-9-23)14-15-28(4,30)31/h6-13H,14-21H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate?
tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate has a molecular weight of 551.70 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate is sourced from PubChem (CID 58623142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).