3-[4-[3,5-bis(phosphanyl)-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

C20H18F3N5OP2 — CID 170245001

IUPAC3-[4-[3,5-bis(phosphanyl)-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2nnc(C(=O)N3CCC(c4cc(P)cc(P)c4C(F)(F)F)CC3)n2c1
InChIInChI=1S/C20H18F3N5OP2/c21-20(22,23)17-14(7-13(30)8-15(17)31)12-3-5-27(6-4-12)19(29)18-26-25-16-2-1-11(9-24)10-28(16)18/h1-2,7-8,10,12H,3-6,30-31H2
InChIKeyJFXSLISJHZYUEH-UHFFFAOYSA-N
MW463.34 g/mol
LogP2.64
Rot. Bonds2

About 3-[4-[3,5-bis(phosphanyl)-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

3-[4-[3,5-bis(phosphanyl)-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (PubChem CID 170245001) has the molecular formula C20H18F3N5OP2 and a molecular weight of 463.34 g/mol. Its IUPAC name is 3-[4-[3,5-bis(phosphanyl)-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name3-[4-[3,5-bis(phosphanyl)-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
PubChem CID170245001
Molecular FormulaC20H18F3N5OP2
Molecular Weight463.34 g/mol
Exact Mass463.09
IUPAC Name3-[4-[3,5-bis(phosphanyl)-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2nnc(C(=O)N3CCC(c4cc(P)cc(P)c4C(F)(F)F)CC3)n2c1
InChIInChI=1S/C20H18F3N5OP2/c21-20(22,23)17-14(7-13(30)8-15(17)31)12-3-5-27(6-4-12)19(29)18-26-25-16-2-1-11(9-24)10-28(16)18/h1-2,7-8,10,12H,3-6,30-31H2
InChIKeyJFXSLISJHZYUEH-UHFFFAOYSA-N
XLogP2.64
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,5-bis(phosphanyl)-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The IUPAC name of 3-[4-[3,5-bis(phosphanyl)-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (CID 170245001) is 3-[4-[3,5-bis(phosphanyl)-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile.
What is the SMILES notation for 3-[4-[3,5-bis(phosphanyl)-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The canonical SMILES for 3-[4-[3,5-bis(phosphanyl)-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile is N#Cc1ccc2nnc(C(=O)N3CCC(c4cc(P)cc(P)c4C(F)(F)F)CC3)n2c1.
What is the InChIKey of 3-[4-[3,5-bis(phosphanyl)-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The InChIKey is JFXSLISJHZYUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5OP2/c21-20(22,23)17-14(7-13(30)8-15(17)31)12-3-5-27(6-4-12)19(29)18-26-25-16-2-1-11(9-24)10-28(16)18/h1-2,7-8,10,12H,3-6,30-31H2.
What are the key properties of 3-[4-[3,5-bis(phosphanyl)-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
3-[4-[3,5-bis(phosphanyl)-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile has a molecular weight of 463.34 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,5-bis(phosphanyl)-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile is sourced from PubChem (CID 170245001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).