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

C20H15ClF3N5O — CID 118483432

IUPAC3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2nnc(C(=O)N3CCC(c4cccc(Cl)c4C(F)(F)F)CC3)n2c1
InChIInChI=1S/C20H15ClF3N5O/c21-15-3-1-2-14(17(15)20(22,23)24)13-6-8-28(9-7-13)19(30)18-27-26-16-5-4-12(10-25)11-29(16)18/h1-5,11,13H,6-9H2
InChIKeyDLBXZUYYANTONO-UHFFFAOYSA-N
MW433.82 g/mol
LogP4.29
Rot. Bonds2

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

3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (PubChem CID 118483432) has the molecular formula C20H15ClF3N5O and a molecular weight of 433.82 g/mol. Its IUPAC name is 3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
PubChem CID118483432
Molecular FormulaC20H15ClF3N5O
Molecular Weight433.82 g/mol
Exact Mass433.09
IUPAC Name3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2nnc(C(=O)N3CCC(c4cccc(Cl)c4C(F)(F)F)CC3)n2c1
InChIInChI=1S/C20H15ClF3N5O/c21-15-3-1-2-14(17(15)20(22,23)24)13-6-8-28(9-7-13)19(30)18-27-26-16-5-4-12(10-25)11-29(16)18/h1-5,11,13H,6-9H2
InChIKeyDLBXZUYYANTONO-UHFFFAOYSA-N
XLogP4.29
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.82
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The IUPAC name of 3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (CID 118483432) is 3-[4-[3-chloro-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-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The canonical SMILES for 3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile is N#Cc1ccc2nnc(C(=O)N3CCC(c4cccc(Cl)c4C(F)(F)F)CC3)n2c1.
What is the InChIKey of 3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The InChIKey is DLBXZUYYANTONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O/c21-15-3-1-2-14(17(15)20(22,23)24)13-6-8-28(9-7-13)19(30)18-27-26-16-5-4-12(10-25)11-29(16)18/h1-5,11,13H,6-9H2.
What are the key properties of 3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile has a molecular weight of 433.82 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile is sourced from PubChem (CID 118483432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).