N-[1-[4-[[4-ethyl-3-(2,2,2-trifluoroethoxy)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide

C19H29F3N2O3S — CID 123532715

IUPACN-[1-[4-[[4-ethyl-3-(2,2,2-trifluoroethoxy)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide
SMILESCCC1CCN(Cc2ccc(C(C)NS(C)(=O)=O)cc2)CC1OCC(F)(F)F
InChIInChI=1S/C19H29F3N2O3S/c1-4-16-9-10-24(12-18(16)27-13-19(20,21)22)11-15-5-7-17(8-6-15)14(2)23-28(3,25)26/h5-8,14,16,18,23H,4,9-13H2,1-3H3
InChIKeyALHLPCGEASSMHD-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.48
Rot. Bonds8

About N-[1-[4-[[4-ethyl-3-(2,2,2-trifluoroethoxy)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide

N-[1-[4-[[4-ethyl-3-(2,2,2-trifluoroethoxy)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide (PubChem CID 123532715) has the molecular formula C19H29F3N2O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[1-[4-[[4-ethyl-3-(2,2,2-trifluoroethoxy)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[[4-ethyl-3-(2,2,2-trifluoroethoxy)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide
PubChem CID123532715
Molecular FormulaC19H29F3N2O3S
Molecular Weight422.51 g/mol
Exact Mass422.19
IUPAC NameN-[1-[4-[[4-ethyl-3-(2,2,2-trifluoroethoxy)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide
SMILESCCC1CCN(Cc2ccc(C(C)NS(C)(=O)=O)cc2)CC1OCC(F)(F)F
InChIInChI=1S/C19H29F3N2O3S/c1-4-16-9-10-24(12-18(16)27-13-19(20,21)22)11-15-5-7-17(8-6-15)14(2)23-28(3,25)26/h5-8,14,16,18,23H,4,9-13H2,1-3H3
InChIKeyALHLPCGEASSMHD-UHFFFAOYSA-N
XLogP3.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[4-ethyl-3-(2,2,2-trifluoroethoxy)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[1-[4-[[4-ethyl-3-(2,2,2-trifluoroethoxy)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide (CID 123532715) is N-[1-[4-[[4-ethyl-3-(2,2,2-trifluoroethoxy)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[[4-ethyl-3-(2,2,2-trifluoroethoxy)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[[4-ethyl-3-(2,2,2-trifluoroethoxy)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide is CCC1CCN(Cc2ccc(C(C)NS(C)(=O)=O)cc2)CC1OCC(F)(F)F.
What is the InChIKey of N-[1-[4-[[4-ethyl-3-(2,2,2-trifluoroethoxy)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide?
The InChIKey is ALHLPCGEASSMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N2O3S/c1-4-16-9-10-24(12-18(16)27-13-19(20,21)22)11-15-5-7-17(8-6-15)14(2)23-28(3,25)26/h5-8,14,16,18,23H,4,9-13H2,1-3H3.
What are the key properties of N-[1-[4-[[4-ethyl-3-(2,2,2-trifluoroethoxy)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide?
N-[1-[4-[[4-ethyl-3-(2,2,2-trifluoroethoxy)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide has a molecular weight of 422.51 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[4-ethyl-3-(2,2,2-trifluoroethoxy)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 123532715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).