(2S)-1,1,1-trifluoro-3-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-2-ol

C16H19F3N4O — CID 129380528

IUPAC(2S)-1,1,1-trifluoro-3-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-2-ol
SMILESO[C@@H](CN1CCC[C@@H](c2nc(-c3ccccc3)n[nH]2)C1)C(F)(F)F
InChIInChI=1S/C16H19F3N4O/c17-16(18,19)13(24)10-23-8-4-7-12(9-23)15-20-14(21-22-15)11-5-2-1-3-6-11/h1-3,5-6,12-13,24H,4,7-10H2,(H,20,21,22)/t12-,13+/m1/s1
InChIKeyLHROOZIYABIULX-OLZOCXBDSA-N
MW340.35 g/mol
LogP2.57
Rot. Bonds4

About (2S)-1,1,1-trifluoro-3-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-2-ol

(2S)-1,1,1-trifluoro-3-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-2-ol (PubChem CID 129380528) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-2-ol
PubChem CID129380528
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC Name(2S)-1,1,1-trifluoro-3-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-2-ol
SMILESO[C@@H](CN1CCC[C@@H](c2nc(-c3ccccc3)n[nH]2)C1)C(F)(F)F
InChIInChI=1S/C16H19F3N4O/c17-16(18,19)13(24)10-23-8-4-7-12(9-23)15-20-14(21-22-15)11-5-2-1-3-6-11/h1-3,5-6,12-13,24H,4,7-10H2,(H,20,21,22)/t12-,13+/m1/s1
InChIKeyLHROOZIYABIULX-OLZOCXBDSA-N
XLogP2.57
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]piperidin-1-yl]propan-1-one
CID 131964119
(3-phenyl-1H-1,2,4-triazol-5-yl)methanol
CID 12229858
3-(5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)piperidine
CID 53192257
3-(5-cyclopropyl-4H-1,2,4-triazol-3-yl)-1-(2,5-difluorobenzyl)piperidine
CID 53192053
3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(oxan-4-yl)piperidine
CID 53192103
4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-[(3,5-difluorophenyl)methyl]piperidine
CID 53192275
4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(oxan-4-yl)piperidine
CID 53192324
1-cyclopentyl-4-[5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]piperidine
CID 53192325
4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-[(2-fluorophenyl)methyl]piperidine
CID 53581821
cyclohex-3-en-1-yl-(5-phenyl-4H-1,2,4-triazol-3-yl)methanol
CID 71597456
(5-(4-Fluorophenyl)-1H-1,2,4-triazol-3-yl)methanol
CID 79600891
1-{4-[(5-Phenyl-4H-1,2,4-triazol-3-YL)methyl]piperidin-1-YL}ethan-1-one
CID 110196467

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-2-ol (CID 129380528) is (2S)-1,1,1-trifluoro-3-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-2-ol is O[C@@H](CN1CCC[C@@H](c2nc(-c3ccccc3)n[nH]2)C1)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-2-ol?
The InChIKey is LHROOZIYABIULX-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H19F3N4O/c17-16(18,19)13(24)10-23-8-4-7-12(9-23)15-20-14(21-22-15)11-5-2-1-3-6-11/h1-3,5-6,12-13,24H,4,7-10H2,(H,20,21,22)/t12-,13+/m1/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-2-ol?
(2S)-1,1,1-trifluoro-3-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-2-ol has a molecular weight of 340.35 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 129380528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).