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

C17H21F3N4O — CID 168826670

IUPAC(2S,4S,6S)-4-methoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine
SMILESCO[C@]1(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(C)nn2)N[C@@H](C)C1
InChIInChI=1S/C17H21F3N4O/c1-11-8-16(25-3,9-14(21-11)15-10-24(2)23-22-15)12-4-6-13(7-5-12)17(18,19)20/h4-7,10-11,14,21H,8-9H2,1-3H3/t11-,14-,16-/m0/s1
InChIKeyCHWFLUAQGUPFRM-PJODQICGSA-N
MW354.38 g/mol
LogP3.19
Rot. Bonds3

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

(2S,4S,6S)-4-methoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine (PubChem CID 168826670) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is (2S,4S,6S)-4-methoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name(2S,4S,6S)-4-methoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine
PubChem CID168826670
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Name(2S,4S,6S)-4-methoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine
SMILESCO[C@]1(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(C)nn2)N[C@@H](C)C1
InChIInChI=1S/C17H21F3N4O/c1-11-8-16(25-3,9-14(21-11)15-10-24(2)23-22-15)12-4-6-13(7-5-12)17(18,19)20/h4-7,10-11,14,21H,8-9H2,1-3H3/t11-,14-,16-/m0/s1
InChIKeyCHWFLUAQGUPFRM-PJODQICGSA-N
XLogP3.19
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-4-methoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of (2S,4S,6S)-4-methoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine (CID 168826670) is (2S,4S,6S)-4-methoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for (2S,4S,6S)-4-methoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for (2S,4S,6S)-4-methoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine is CO[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-methoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine?
The InChIKey is CHWFLUAQGUPFRM-PJODQICGSA-N. The full InChI is InChI=1S/C17H21F3N4O/c1-11-8-16(25-3,9-14(21-11)15-10-24(2)23-22-15)12-4-6-13(7-5-12)17(18,19)20/h4-7,10-11,14,21H,8-9H2,1-3H3/t11-,14-,16-/m0/s1.
What are the key properties of (2S,4S,6S)-4-methoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine?
(2S,4S,6S)-4-methoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine has a molecular weight of 354.38 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-4-methoxy-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 168826670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).