N-[(3R,4S)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide

C14H19F3N2O3S — CID 170638576

IUPACN-[(3R,4S)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(N[C@H]1CCN(Cc2ccccc2)C[C@H]1CO)C(F)(F)F
InChIInChI=1S/C14H19F3N2O3S/c15-14(16,17)23(21,22)18-13-6-7-19(9-12(13)10-20)8-11-4-2-1-3-5-11/h1-5,12-13,18,20H,6-10H2/t12-,13-/m0/s1
InChIKeyJVZWPIFHWUBHOC-STQMWFEESA-N
MW352.38 g/mol
LogP1.31
Rot. Bonds5

About N-[(3R,4S)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide

N-[(3R,4S)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 170638576) has the molecular formula C14H19F3N2O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is N-[(3R,4S)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID170638576
Molecular FormulaC14H19F3N2O3S
Molecular Weight352.38 g/mol
Exact Mass352.11
IUPAC NameN-[(3R,4S)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(N[C@H]1CCN(Cc2ccccc2)C[C@H]1CO)C(F)(F)F
InChIInChI=1S/C14H19F3N2O3S/c15-14(16,17)23(21,22)18-13-6-7-19(9-12(13)10-20)8-11-4-2-1-3-5-11/h1-5,12-13,18,20H,6-10H2/t12-,13-/m0/s1
InChIKeyJVZWPIFHWUBHOC-STQMWFEESA-N
XLogP1.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3R,4S)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide with MolForge

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Related Compounds

[(3S,4S)-4-Amino-1-benzylpiperidin-3-yl]methanol
CID 34181472
4,4-Difluoro-1-(phenylmethyl)-3-piperidinemethanol
CID 68290143
[4-(Dimethylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanol
CID 156602322
(1-Benzyl-4-fluoropiperidin-1-ium-3-yl)methanol
CID 135065037
[(3S)-1-[2-[(3,4-difluorophenyl)methylamino]ethyl]piperidin-3-yl]methanol
CID 164635559
N-(1-benzylpiperidin-4-yl)-1,1,1-trifluoromethanesulfonamide
CID 11727019
Trifluoromethanesulfonic acid 2-(1-benzyl-piperidin-2-yl)-ethyl ester
CID 86669794
(S)-(1-Benzyl-4,4-difluoropiperidin-3-yl)methanol
CID 97135994
(R)-(1-Benzyl-4,4-difluoropiperidin-3-yl)methanol
CID 97135995
(2-Benzyl-2-azabicyclo[2.2.2]oct-7-en-6-yl)methyl trifluoromethanesulfonate
CID 117916272
N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 170638574
N-[(3R,4S)-1-benzyl-3-[[4-(methylidene-lambda3-bromanyl)cyclohex-3-en-1-yl]oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 170638588

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(3R,4S)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide (CID 170638576) is N-[(3R,4S)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(3R,4S)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(N[C@H]1CCN(Cc2ccccc2)C[C@H]1CO)C(F)(F)F.
What is the InChIKey of N-[(3R,4S)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is JVZWPIFHWUBHOC-STQMWFEESA-N. The full InChI is InChI=1S/C14H19F3N2O3S/c15-14(16,17)23(21,22)18-13-6-7-19(9-12(13)10-20)8-11-4-2-1-3-5-11/h1-5,12-13,18,20H,6-10H2/t12-,13-/m0/s1.
What are the key properties of N-[(3R,4S)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
N-[(3R,4S)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 352.38 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 170638576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).