N-[(3S)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-3-yl]methanesulfonamide

C15H21F3N2O3S — CID 52534042

IUPACN-[(3S)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-3-yl]methanesulfonamide
SMILESC[C@H](c1ccc(OC(F)(F)F)cc1)N1CCC[C@H](NS(C)(=O)=O)C1
InChIInChI=1S/C15H21F3N2O3S/c1-11(12-5-7-14(8-6-12)23-15(16,17)18)20-9-3-4-13(10-20)19-24(2,21)22/h5-8,11,13,19H,3-4,9-10H2,1-2H3/t11-,13+/m1/s1
InChIKeyIRLIVQDWVAIOQE-YPMHNXCESA-N
MW366.41 g/mol
LogP2.66
Rot. Bonds5

About N-[(3S)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-3-yl]methanesulfonamide

N-[(3S)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 52534042) has the molecular formula C15H21F3N2O3S and a molecular weight of 366.41 g/mol. Its IUPAC name is N-[(3S)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-3-yl]methanesulfonamide
PubChem CID52534042
Molecular FormulaC15H21F3N2O3S
Molecular Weight366.41 g/mol
Exact Mass366.12
IUPAC NameN-[(3S)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-3-yl]methanesulfonamide
SMILESC[C@H](c1ccc(OC(F)(F)F)cc1)N1CCC[C@H](NS(C)(=O)=O)C1
InChIInChI=1S/C15H21F3N2O3S/c1-11(12-5-7-14(8-6-12)23-15(16,17)18)20-9-3-4-13(10-20)19-24(2,21)22/h5-8,11,13,19H,3-4,9-10H2,1-2H3/t11-,13+/m1/s1
InChIKeyIRLIVQDWVAIOQE-YPMHNXCESA-N
XLogP2.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-3-yl]methanesulfonamide (CID 52534042) is N-[(3S)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-3-yl]methanesulfonamide is C[C@H](c1ccc(OC(F)(F)F)cc1)N1CCC[C@H](NS(C)(=O)=O)C1.
What is the InChIKey of N-[(3S)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is IRLIVQDWVAIOQE-YPMHNXCESA-N. The full InChI is InChI=1S/C15H21F3N2O3S/c1-11(12-5-7-14(8-6-12)23-15(16,17)18)20-9-3-4-13(10-20)19-24(2,21)22/h5-8,11,13,19H,3-4,9-10H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of N-[(3S)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-3-yl]methanesulfonamide?
N-[(3S)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 366.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 52534042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).