(3R)-1-methyl-3-[2-[2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]piperidine

C17H21F3N4 — CID 97118109

IUPAC(3R)-1-methyl-3-[2-[2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]piperidine
SMILESCN1CCC[C@H](CCc2ncnn2-c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H21F3N4/c1-23-9-3-4-13(11-23)7-8-16-21-12-22-24(16)15-6-2-5-14(10-15)17(18,19)20/h2,5-6,10,12-13H,3-4,7-9,11H2,1H3/t13-/m1/s1
InChIKeyHPQFGDWSUMWUGK-CYBMUJFWSA-N
MW338.38 g/mol
LogP3.56
Rot. Bonds4

About (3R)-1-methyl-3-[2-[2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]piperidine

(3R)-1-methyl-3-[2-[2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]piperidine (PubChem CID 97118109) has the molecular formula C17H21F3N4 and a molecular weight of 338.38 g/mol. Its IUPAC name is (3R)-1-methyl-3-[2-[2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]piperidine.

Molecular Properties

Compound Name(3R)-1-methyl-3-[2-[2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]piperidine
PubChem CID97118109
Molecular FormulaC17H21F3N4
Molecular Weight338.38 g/mol
Exact Mass338.17
IUPAC Name(3R)-1-methyl-3-[2-[2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]piperidine
SMILESCN1CCC[C@H](CCc2ncnn2-c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H21F3N4/c1-23-9-3-4-13(11-23)7-8-16-21-12-22-24(16)15-6-2-5-14(10-15)17(18,19)20/h2,5-6,10,12-13H,3-4,7-9,11H2,1H3/t13-/m1/s1
InChIKeyHPQFGDWSUMWUGK-CYBMUJFWSA-N
XLogP3.56
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-methyl-3-[2-[2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]piperidine?
The IUPAC name of (3R)-1-methyl-3-[2-[2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]piperidine (CID 97118109) is (3R)-1-methyl-3-[2-[2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]piperidine.
What is the SMILES notation for (3R)-1-methyl-3-[2-[2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]piperidine?
The canonical SMILES for (3R)-1-methyl-3-[2-[2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]piperidine is CN1CCC[C@H](CCc2ncnn2-c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (3R)-1-methyl-3-[2-[2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]piperidine?
The InChIKey is HPQFGDWSUMWUGK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21F3N4/c1-23-9-3-4-13(11-23)7-8-16-21-12-22-24(16)15-6-2-5-14(10-15)17(18,19)20/h2,5-6,10,12-13H,3-4,7-9,11H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-1-methyl-3-[2-[2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]piperidine?
(3R)-1-methyl-3-[2-[2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]piperidine has a molecular weight of 338.38 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-methyl-3-[2-[2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]piperidine is sourced from PubChem (CID 97118109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).