3-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

C18H20F3N5O2 — CID 133280248

IUPAC3-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCCC1c1nnc2n1CCCC2
InChIInChI=1S/C18H20F3N5O2/c19-18(20,21)12-7-8-13(15(11-12)26(27)28)24-9-3-1-5-14(24)17-23-22-16-6-2-4-10-25(16)17/h7-8,11,14H,1-6,9-10H2
InChIKeyHTMOLAIYGXLENU-UHFFFAOYSA-N
MW395.39 g/mol
LogP4.27
Rot. Bonds3

About 3-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

3-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 133280248) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 3-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID133280248
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC Name3-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCCC1c1nnc2n1CCCC2
InChIInChI=1S/C18H20F3N5O2/c19-18(20,21)12-7-8-13(15(11-12)26(27)28)24-9-3-1-5-14(24)17-23-22-16-6-2-4-10-25(16)17/h7-8,11,14H,1-6,9-10H2
InChIKeyHTMOLAIYGXLENU-UHFFFAOYSA-N
XLogP4.27
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 94521484
3-[1-(2,4-dinitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 51304124
[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanone
CID 97076675
3-[1-(3-nitro-2-pyridinyl)piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 133280198
(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 58180861
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
(2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 7200490
3-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 133434329
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 47066458

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (CID 133280248) is 3-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCCC1c1nnc2n1CCCC2.
What is the InChIKey of 3-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is HTMOLAIYGXLENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c19-18(20,21)12-7-8-13(15(11-12)26(27)28)24-9-3-1-5-14(24)17-23-22-16-6-2-4-10-25(16)17/h7-8,11,14H,1-6,9-10H2.
What are the key properties of 3-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
3-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 395.39 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 133280248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).