(2S,4S,6S)-4-ethoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine

C18H23F3N4O — CID 168826880

IUPAC(2S,4S,6S)-4-ethoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine
SMILESCCO[C@]1(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(C)nn2)N[C@@H](C)C1
InChIInChI=1S/C18H23F3N4O/c1-4-26-17(13-5-7-14(8-6-13)18(19,20)21)9-12(2)22-15(10-17)16-11-25(3)24-23-16/h5-8,11-12,15,22H,4,9-10H2,1-3H3/t12-,15-,17-/m0/s1
InChIKeySTHOQPKRLJRZAY-NUTKFTJISA-N
MW368.40 g/mol
LogP3.58
Rot. Bonds4

About (2S,4S,6S)-4-ethoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine

(2S,4S,6S)-4-ethoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine (PubChem CID 168826880) has the molecular formula C18H23F3N4O and a molecular weight of 368.40 g/mol. Its IUPAC name is (2S,4S,6S)-4-ethoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name(2S,4S,6S)-4-ethoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine
PubChem CID168826880
Molecular FormulaC18H23F3N4O
Molecular Weight368.40 g/mol
Exact Mass368.18
IUPAC Name(2S,4S,6S)-4-ethoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine
SMILESCCO[C@]1(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(C)nn2)N[C@@H](C)C1
InChIInChI=1S/C18H23F3N4O/c1-4-26-17(13-5-7-14(8-6-13)18(19,20)21)9-12(2)22-15(10-17)16-11-25(3)24-23-16/h5-8,11-12,15,22H,4,9-10H2,1-3H3/t12-,15-,17-/m0/s1
InChIKeySTHOQPKRLJRZAY-NUTKFTJISA-N
XLogP3.58
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(3-Methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride
CID 18942158
3-[[3-(3-Methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine
CID 18942159
(2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine
CID 57051102
3-(3-Methyltriazol-4-yl)-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidine;hydrochloride
CID 67665767
3-[[3-(3-Methyltriazol-4-yl)-2-phenyl-5-(trifluoromethyl)phenyl]methoxy]piperidine;hydrochloride
CID 67665770
[2S,3S]-2-phenyl-3-[3-(1-methyl-1H-[1,2,3]triazol-5-yl)-5-(trifluoromethyl)phenylmethoxy]piperidine hydrochloride
CID 67717432
2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-piperidin-4-ylphenyl)propan-2-yl]triazol-4-yl]-N-methylethanamine
CID 71066594
(1R*,2R*,5S*,6R*)-2-{[3,5-bis(trifluoromethyl)phenyl]methoxy}-6-(3-methyl-1,2,3-triazol-5-yl)-1-phenyl-8-azabicyclo[3.2.1]octane
CID 86586719
2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane;hydrochloride
CID 87949733
2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane
CID 87949734
2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-6-(3-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane
CID 87949845
(1R,2R,5S,6R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane;hydrochloride
CID 88039563

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-4-ethoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of (2S,4S,6S)-4-ethoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine (CID 168826880) is (2S,4S,6S)-4-ethoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for (2S,4S,6S)-4-ethoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for (2S,4S,6S)-4-ethoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine is CCO[C@]1(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(C)nn2)N[C@@H](C)C1.
What is the InChIKey of (2S,4S,6S)-4-ethoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine?
The InChIKey is STHOQPKRLJRZAY-NUTKFTJISA-N. The full InChI is InChI=1S/C18H23F3N4O/c1-4-26-17(13-5-7-14(8-6-13)18(19,20)21)9-12(2)22-15(10-17)16-11-25(3)24-23-16/h5-8,11-12,15,22H,4,9-10H2,1-3H3/t12-,15-,17-/m0/s1.
What are the key properties of (2S,4S,6S)-4-ethoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine?
(2S,4S,6S)-4-ethoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine has a molecular weight of 368.40 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-4-ethoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 168826880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).