(2S,4R,6S)-2,4-dimethyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidine

C20H25F3N4 — CID 168912705

IUPAC(2S,4R,6S)-2,4-dimethyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidine
SMILESC=CCN1[C@@H](C)C[C@@](C)(c2ccc(C(F)(F)F)cc2)C[C@H]1c1cn(C)nn1
InChIInChI=1S/C20H25F3N4/c1-5-10-27-14(2)11-19(3,12-18(27)17-13-26(4)25-24-17)15-6-8-16(9-7-15)20(21,22)23/h5-9,13-14,18H,1,10-12H2,2-4H3/t14-,18-,19+/m0/s1
InChIKeyRUZYVZFZCYZFRH-ZOCIIQOWSA-N
MW378.44 g/mol
LogP4.50
Rot. Bonds4

About (2S,4R,6S)-2,4-dimethyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidine

(2S,4R,6S)-2,4-dimethyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidine (PubChem CID 168912705) has the molecular formula C20H25F3N4 and a molecular weight of 378.44 g/mol. Its IUPAC name is (2S,4R,6S)-2,4-dimethyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name(2S,4R,6S)-2,4-dimethyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidine
PubChem CID168912705
Molecular FormulaC20H25F3N4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Name(2S,4R,6S)-2,4-dimethyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidine
SMILESC=CCN1[C@@H](C)C[C@@](C)(c2ccc(C(F)(F)F)cc2)C[C@H]1c1cn(C)nn1
InChIInChI=1S/C20H25F3N4/c1-5-10-27-14(2)11-19(3,12-18(27)17-13-26(4)25-24-17)15-6-8-16(9-7-15)20(21,22)23/h5-9,13-14,18H,1,10-12H2,2-4H3/t14-,18-,19+/m0/s1
InChIKeyRUZYVZFZCYZFRH-ZOCIIQOWSA-N
XLogP4.50
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,4S,6S)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methyl-6-(1-methyltriazol-4-yl)-1-propylpiperidin-4-ol
CID 170110962
(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine-4-sulfonamide
CID 168826756
azane;1-(1-methylcyclopropyl)-4-(trifluoromethyl)benzene
CID 66801661
(2S,6S)-2-[1-(2-hydroxyethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826966
(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 168826963
(2R)-3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]propane-1,2-diol
CID 168826612
(2S,4R,6S)-2,4-dimethyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)-4-[4-(trifluoromethyl)phenyl]piperidine;molecular hydrogen
CID 168912780
1-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 112735754
2-[1-hydrazinyl-2-(1-methyltriazol-4-yl)ethyl]-4-(trifluoromethyl)aniline
CID 107066372
N-methyl-1-[2-(1-methyltriazol-4-yl)cyclopropyl]methanamine
CID 130599121
3-methyl-1-[4-(trifluoromethyl)phenyl]cyclopentan-1-amine
CID 64516236
6-methyl-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 118949644

Frequently Asked Questions

What is the IUPAC name of (2S,4R,6S)-2,4-dimethyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of (2S,4R,6S)-2,4-dimethyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidine (CID 168912705) is (2S,4R,6S)-2,4-dimethyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for (2S,4R,6S)-2,4-dimethyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for (2S,4R,6S)-2,4-dimethyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidine is C=CCN1[C@@H](C)C[C@@](C)(c2ccc(C(F)(F)F)cc2)C[C@H]1c1cn(C)nn1.
What is the InChIKey of (2S,4R,6S)-2,4-dimethyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidine?
The InChIKey is RUZYVZFZCYZFRH-ZOCIIQOWSA-N. The full InChI is InChI=1S/C20H25F3N4/c1-5-10-27-14(2)11-19(3,12-18(27)17-13-26(4)25-24-17)15-6-8-16(9-7-15)20(21,22)23/h5-9,13-14,18H,1,10-12H2,2-4H3/t14-,18-,19+/m0/s1.
What are the key properties of (2S,4R,6S)-2,4-dimethyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidine?
(2S,4R,6S)-2,4-dimethyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidine has a molecular weight of 378.44 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6S)-2,4-dimethyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 168912705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).