(2S,4R,6S)-2,4-dimethyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)-4-[4-(trifluoromethyl)phenyl]piperidine;molecular hydrogen

C17H25F3N4 — CID 168912780

IUPAC(2S,4R,6S)-2,4-dimethyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)-4-[4-(trifluoromethyl)phenyl]piperidine;molecular hydrogen
SMILESC[C@H]1C[C@@](C)(c2ccc(C(F)(F)F)cc2)C[C@@H](C2=CN(C)NN2)N1.[H][H]
InChIInChI=1S/C17H23F3N4.H2/c1-11-8-16(2,9-14(21-11)15-10-24(3)23-22-15)12-4-6-13(7-5-12)17(18,19)20;/h4-7,10-11,14,21-23H,8-9H2,1-3H3;1H/t11-,14-,16+;/m0./s1
InChIKeyGZJNVARXNZJLTO-XNOPWXAASA-N
MW342.41 g/mol
LogP3.15
Rot. Bonds2

About (2S,4R,6S)-2,4-dimethyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)-4-[4-(trifluoromethyl)phenyl]piperidine;molecular hydrogen

(2S,4R,6S)-2,4-dimethyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)-4-[4-(trifluoromethyl)phenyl]piperidine;molecular hydrogen (PubChem CID 168912780) has the molecular formula C17H25F3N4 and a molecular weight of 342.41 g/mol. Its IUPAC name is (2S,4R,6S)-2,4-dimethyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)-4-[4-(trifluoromethyl)phenyl]piperidine;molecular hydrogen.

Molecular Properties

Compound Name(2S,4R,6S)-2,4-dimethyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)-4-[4-(trifluoromethyl)phenyl]piperidine;molecular hydrogen
PubChem CID168912780
Molecular FormulaC17H25F3N4
Molecular Weight342.41 g/mol
Exact Mass342.20
IUPAC Name(2S,4R,6S)-2,4-dimethyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)-4-[4-(trifluoromethyl)phenyl]piperidine;molecular hydrogen
SMILESC[C@H]1C[C@@](C)(c2ccc(C(F)(F)F)cc2)C[C@@H](C2=CN(C)NN2)N1.[H][H]
InChIInChI=1S/C17H23F3N4.H2/c1-11-8-16(2,9-14(21-11)15-10-24(3)23-22-15)12-4-6-13(7-5-12)17(18,19)20;/h4-7,10-11,14,21-23H,8-9H2,1-3H3;1H/t11-,14-,16+;/m0./s1
InChIKeyGZJNVARXNZJLTO-XNOPWXAASA-N
XLogP3.15
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S,6S)-4-[3,4-bis(trifluoromethyl)phenyl]-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol
CID 168912898
(2S,4S,6S)-4-(4-cyclopropylsulfanylphenyl)-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol
CID 168912827
azane;1-(1-methylcyclopropyl)-4-(trifluoromethyl)benzene
CID 66801661
2-methyl-6-(2-methyl-1H-imidazol-5-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826757
3-methyl-3-[4-(trifluoromethyl)phenyl]oxazetidine
CID 91385555
(2S,6S)-2-methyl-6-(3-methyl-1,2-oxazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826693
(2S,6S)-2-(2-cyclopropylpyrimidin-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826702
(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine-4-sulfonamide
CID 168826756
(2S,6S)-2-[1-(2-hydroxyethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826966
(2S,6S)-2-methyl-6-(1,2-oxazol-3-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826686
(2S,6S)-2-methyl-4-[4-(trifluoromethyl)phenyl]-6-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-4-ol
CID 168826647
(2S,6S)-2-methyl-6-(3-methyl-2-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826833

Frequently Asked Questions

What is the IUPAC name of (2S,4R,6S)-2,4-dimethyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)-4-[4-(trifluoromethyl)phenyl]piperidine;molecular hydrogen?
The IUPAC name of (2S,4R,6S)-2,4-dimethyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)-4-[4-(trifluoromethyl)phenyl]piperidine;molecular hydrogen (CID 168912780) is (2S,4R,6S)-2,4-dimethyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)-4-[4-(trifluoromethyl)phenyl]piperidine;molecular hydrogen.
What is the SMILES notation for (2S,4R,6S)-2,4-dimethyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)-4-[4-(trifluoromethyl)phenyl]piperidine;molecular hydrogen?
The canonical SMILES for (2S,4R,6S)-2,4-dimethyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)-4-[4-(trifluoromethyl)phenyl]piperidine;molecular hydrogen is C[C@H]1C[C@@](C)(c2ccc(C(F)(F)F)cc2)C[C@@H](C2=CN(C)NN2)N1.[H][H].
What is the InChIKey of (2S,4R,6S)-2,4-dimethyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)-4-[4-(trifluoromethyl)phenyl]piperidine;molecular hydrogen?
The InChIKey is GZJNVARXNZJLTO-XNOPWXAASA-N. The full InChI is InChI=1S/C17H23F3N4.H2/c1-11-8-16(2,9-14(21-11)15-10-24(3)23-22-15)12-4-6-13(7-5-12)17(18,19)20;/h4-7,10-11,14,21-23H,8-9H2,1-3H3;1H/t11-,14-,16+;/m0./s1.
What are the key properties of (2S,4R,6S)-2,4-dimethyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)-4-[4-(trifluoromethyl)phenyl]piperidine;molecular hydrogen?
(2S,4R,6S)-2,4-dimethyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)-4-[4-(trifluoromethyl)phenyl]piperidine;molecular hydrogen has a molecular weight of 342.41 g/mol, XLogP of 3.15, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6S)-2,4-dimethyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)-4-[4-(trifluoromethyl)phenyl]piperidine;molecular hydrogen is sourced from PubChem (CID 168912780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).