ethyl 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate

C21H26ClF3N2O5S — CID 25163246

IUPACethyl 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C21H26ClF3N2O5S/c1-2-32-20(29)15-4-3-9-26(13-15)19(28)14-7-10-27(11-8-14)33(30,31)16-5-6-18(22)17(12-16)21(23,24)25/h5-6,12,14-15H,2-4,7-11,13H2,1H3
InChIKeyMGGNBPONYFTATK-UHFFFAOYSA-N
MW510.96 g/mol
LogP3.56
Rot. Bonds5

About ethyl 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate (PubChem CID 25163246) has the molecular formula C21H26ClF3N2O5S and a molecular weight of 510.96 g/mol. Its IUPAC name is ethyl 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate
PubChem CID25163246
Molecular FormulaC21H26ClF3N2O5S
Molecular Weight510.96 g/mol
Exact Mass510.12
IUPAC Nameethyl 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C21H26ClF3N2O5S/c1-2-32-20(29)15-4-3-9-26(13-15)19(28)14-7-10-27(11-8-14)33(30,31)16-5-6-18(22)17(12-16)21(23,24)25/h5-6,12,14-15H,2-4,7-11,13H2,1H3
InChIKeyMGGNBPONYFTATK-UHFFFAOYSA-N
XLogP3.56
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.96
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate (CID 25163246) is ethyl 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of ethyl 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is MGGNBPONYFTATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N2O5S/c1-2-32-20(29)15-4-3-9-26(13-15)19(28)14-7-10-27(11-8-14)33(30,31)16-5-6-18(22)17(12-16)21(23,24)25/h5-6,12,14-15H,2-4,7-11,13H2,1H3.
What are the key properties of ethyl 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 510.96 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 25163246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).