2-[2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C20H24F3N5O2 — CID 134802736

IUPAC2-[2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCN(CCn2nc3n(c2=O)CCCC3)CC1
InChIInChI=1S/C20H24F3N5O2/c21-20(22,23)16-5-3-4-15(14-16)18(29)26-11-8-25(9-12-26)10-13-28-19(30)27-7-2-1-6-17(27)24-28/h3-5,14H,1-2,6-13H2
InChIKeyKGFQKKPYZIFTPI-UHFFFAOYSA-N
MW423.44 g/mol
LogP1.86
Rot. Bonds4

About 2-[2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 134802736) has the molecular formula C20H24F3N5O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-[2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID134802736
Molecular FormulaC20H24F3N5O2
Molecular Weight423.44 g/mol
Exact Mass423.19
IUPAC Name2-[2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCN(CCn2nc3n(c2=O)CCCC3)CC1
InChIInChI=1S/C20H24F3N5O2/c21-20(22,23)16-5-3-4-15(14-16)18(29)26-11-8-25(9-12-26)10-13-28-19(30)27-7-2-1-6-17(27)24-28/h3-5,14H,1-2,6-13H2
InChIKeyKGFQKKPYZIFTPI-UHFFFAOYSA-N
XLogP1.86
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 134802736) is 2-[2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=C(c1cccc(C(F)(F)F)c1)N1CCN(CCn2nc3n(c2=O)CCCC3)CC1.
What is the InChIKey of 2-[2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is KGFQKKPYZIFTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2/c21-20(22,23)16-5-3-4-15(14-16)18(29)26-11-8-25(9-12-26)10-13-28-19(30)27-7-2-1-6-17(27)24-28/h3-5,14H,1-2,6-13H2.
What are the key properties of 2-[2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 423.44 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 134802736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).