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

C21H14F7N5O — CID 139468252

IUPAC3-[4-[3-fluoro-2,5-bis(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2nnc(C(=O)N3CCC(c4cc(C(F)(F)F)cc(F)c4C(F)(F)F)CC3)n2c1
InChIInChI=1S/C21H14F7N5O/c22-15-8-13(20(23,24)25)7-14(17(15)21(26,27)28)12-3-5-32(6-4-12)19(34)18-31-30-16-2-1-11(9-29)10-33(16)18/h1-2,7-8,10,12H,3-6H2
InChIKeyRIQJZRACJBQDMQ-UHFFFAOYSA-N
MW485.36 g/mol
LogP4.80
Rot. Bonds2

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

3-[4-[3-fluoro-2,5-bis(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (PubChem CID 139468252) has the molecular formula C21H14F7N5O and a molecular weight of 485.36 g/mol. Its IUPAC name is 3-[4-[3-fluoro-2,5-bis(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name3-[4-[3-fluoro-2,5-bis(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
PubChem CID139468252
Molecular FormulaC21H14F7N5O
Molecular Weight485.36 g/mol
Exact Mass485.11
IUPAC Name3-[4-[3-fluoro-2,5-bis(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2nnc(C(=O)N3CCC(c4cc(C(F)(F)F)cc(F)c4C(F)(F)F)CC3)n2c1
InChIInChI=1S/C21H14F7N5O/c22-15-8-13(20(23,24)25)7-14(17(15)21(26,27)28)12-3-5-32(6-4-12)19(34)18-31-30-16-2-1-11(9-29)10-33(16)18/h1-2,7-8,10,12H,3-6H2
InChIKeyRIQJZRACJBQDMQ-UHFFFAOYSA-N
XLogP4.80
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-2,5-bis(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The IUPAC name of 3-[4-[3-fluoro-2,5-bis(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (CID 139468252) is 3-[4-[3-fluoro-2,5-bis(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile.
What is the SMILES notation for 3-[4-[3-fluoro-2,5-bis(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The canonical SMILES for 3-[4-[3-fluoro-2,5-bis(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile is N#Cc1ccc2nnc(C(=O)N3CCC(c4cc(C(F)(F)F)cc(F)c4C(F)(F)F)CC3)n2c1.
What is the InChIKey of 3-[4-[3-fluoro-2,5-bis(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The InChIKey is RIQJZRACJBQDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F7N5O/c22-15-8-13(20(23,24)25)7-14(17(15)21(26,27)28)12-3-5-32(6-4-12)19(34)18-31-30-16-2-1-11(9-29)10-33(16)18/h1-2,7-8,10,12H,3-6H2.
What are the key properties of 3-[4-[3-fluoro-2,5-bis(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
3-[4-[3-fluoro-2,5-bis(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile has a molecular weight of 485.36 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-2,5-bis(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile is sourced from PubChem (CID 139468252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).