(3S,4S)-4-(4-hydroxypiperidin-1-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol

C18H25F3N2O2 — CID 164630531

IUPAC(3S,4S)-4-(4-hydroxypiperidin-1-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol
SMILESOC1CCN([C@H]2CCN(Cc3cccc(C(F)(F)F)c3)C[C@@H]2O)CC1
InChIInChI=1S/C18H25F3N2O2/c19-18(20,21)14-3-1-2-13(10-14)11-22-7-6-16(17(25)12-22)23-8-4-15(24)5-9-23/h1-3,10,15-17,24-25H,4-9,11-12H2/t16-,17-/m0/s1
InChIKeyHHWZCHUHPICTAW-IRXDYDNUSA-N
MW358.40 g/mol
LogP2.10
Rot. Bonds3

About (3S,4S)-4-(4-hydroxypiperidin-1-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol

(3S,4S)-4-(4-hydroxypiperidin-1-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol (PubChem CID 164630531) has the molecular formula C18H25F3N2O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is (3S,4S)-4-(4-hydroxypiperidin-1-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4-hydroxypiperidin-1-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol
PubChem CID164630531
Molecular FormulaC18H25F3N2O2
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Name(3S,4S)-4-(4-hydroxypiperidin-1-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol
SMILESOC1CCN([C@H]2CCN(Cc3cccc(C(F)(F)F)c3)C[C@@H]2O)CC1
InChIInChI=1S/C18H25F3N2O2/c19-18(20,21)14-3-1-2-13(10-14)11-22-7-6-16(17(25)12-22)23-8-4-15(24)5-9-23/h1-3,10,15-17,24-25H,4-9,11-12H2/t16-,17-/m0/s1
InChIKeyHHWZCHUHPICTAW-IRXDYDNUSA-N
XLogP2.10
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-hydroxypiperidin-1-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(4-hydroxypiperidin-1-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol (CID 164630531) is (3S,4S)-4-(4-hydroxypiperidin-1-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(4-hydroxypiperidin-1-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(4-hydroxypiperidin-1-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol is OC1CCN([C@H]2CCN(Cc3cccc(C(F)(F)F)c3)C[C@@H]2O)CC1.
What is the InChIKey of (3S,4S)-4-(4-hydroxypiperidin-1-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol?
The InChIKey is HHWZCHUHPICTAW-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H25F3N2O2/c19-18(20,21)14-3-1-2-13(10-14)11-22-7-6-16(17(25)12-22)23-8-4-15(24)5-9-23/h1-3,10,15-17,24-25H,4-9,11-12H2/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-4-(4-hydroxypiperidin-1-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol?
(3S,4S)-4-(4-hydroxypiperidin-1-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol has a molecular weight of 358.40 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-hydroxypiperidin-1-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol is sourced from PubChem (CID 164630531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).