ethyl 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate

C15H18F3NO5S — CID 3688552

IUPACethyl 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C15H18F3NO5S/c1-2-23-14(20)11-4-3-9-19(10-11)25(21,22)13-7-5-12(6-8-13)24-15(16,17)18/h5-8,11H,2-4,9-10H2,1H3
InChIKeyCQDRMLWGEWHVDI-UHFFFAOYSA-N
MW381.37 g/mol
LogP2.55
Rot. Bonds5

About ethyl 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate

ethyl 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 3688552) has the molecular formula C15H18F3NO5S and a molecular weight of 381.37 g/mol. Its IUPAC name is ethyl 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate
PubChem CID3688552
Molecular FormulaC15H18F3NO5S
Molecular Weight381.37 g/mol
Exact Mass381.09
IUPAC Nameethyl 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C15H18F3NO5S/c1-2-23-14(20)11-4-3-9-19(10-11)25(21,22)13-7-5-12(6-8-13)24-15(16,17)18/h5-8,11H,2-4,9-10H2,1H3
InChIKeyCQDRMLWGEWHVDI-UHFFFAOYSA-N
XLogP2.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate (CID 3688552) is ethyl 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of ethyl 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate?
The InChIKey is CQDRMLWGEWHVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO5S/c1-2-23-14(20)11-4-3-9-19(10-11)25(21,22)13-7-5-12(6-8-13)24-15(16,17)18/h5-8,11H,2-4,9-10H2,1H3.
What are the key properties of ethyl 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate?
ethyl 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 381.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 3688552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).