1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine;4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine

C27H34F6N2O4S — CID 157220930

IUPAC1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine;4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine
SMILESCS(=O)(=O)N1CCC(c2ccc(OCC(F)(F)F)cc2)CC1.FC(F)(F)COc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C14H18F3NO3S.C13H16F3NO/c1-22(19,20)18-8-6-12(7-9-18)11-2-4-13(5-3-11)21-10-14(15,16)17;14-13(15,16)9-18-12-3-1-10(2-4-12)11-5-7-17-8-6-11/h2-5,12H,6-10H2,1H3;1-4,11,17H,5-9H2
InChIKeyASZDPFNMKRDHEZ-UHFFFAOYSA-N
MW596.63 g/mol
LogP5.86
Rot. Bonds7

About 1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine;4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine

1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine;4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine (PubChem CID 157220930) has the molecular formula C27H34F6N2O4S and a molecular weight of 596.63 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine;4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine.

Molecular Properties

Compound Name1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine;4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine
PubChem CID157220930
Molecular FormulaC27H34F6N2O4S
Molecular Weight596.63 g/mol
Exact Mass596.21
IUPAC Name1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine;4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine
SMILESCS(=O)(=O)N1CCC(c2ccc(OCC(F)(F)F)cc2)CC1.FC(F)(F)COc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C14H18F3NO3S.C13H16F3NO/c1-22(19,20)18-8-6-12(7-9-18)11-2-4-13(5-3-11)21-10-14(15,16)17;14-13(15,16)9-18-12-3-1-10(2-4-12)11-5-7-17-8-6-11/h2-5,12H,6-10H2,1H3;1-4,11,17H,5-9H2
InChIKeyASZDPFNMKRDHEZ-UHFFFAOYSA-N
XLogP5.86
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.63
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine;4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine?
The IUPAC name of 1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine;4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine (CID 157220930) is 1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine;4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine.
What is the SMILES notation for 1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine;4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine?
The canonical SMILES for 1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine;4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine is CS(=O)(=O)N1CCC(c2ccc(OCC(F)(F)F)cc2)CC1.FC(F)(F)COc1ccc(C2CCNCC2)cc1.
What is the InChIKey of 1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine;4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine?
The InChIKey is ASZDPFNMKRDHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3S.C13H16F3NO/c1-22(19,20)18-8-6-12(7-9-18)11-2-4-13(5-3-11)21-10-14(15,16)17;14-13(15,16)9-18-12-3-1-10(2-4-12)11-5-7-17-8-6-11/h2-5,12H,6-10H2,1H3;1-4,11,17H,5-9H2.
What are the key properties of 1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine;4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine?
1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine;4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine has a molecular weight of 596.63 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine;4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine is sourced from PubChem (CID 157220930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).