2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one

C18H23F3N6O2 — CID 126914941

IUPAC2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CCN1CCN(Cc3nnc(C(F)(F)F)o3)CC1)CCCC2
InChIInChI=1S/C18H23F3N6O2/c19-18(20,21)17-23-22-15(29-17)12-26-7-5-25(6-8-26)9-10-27-16(28)11-13-3-1-2-4-14(13)24-27/h11H,1-10,12H2
InChIKeyRTQSXMAVPUDMHO-UHFFFAOYSA-N
MW412.42 g/mol
LogP1.34
Rot. Bonds5

About 2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126914941) has the molecular formula C18H23F3N6O2 and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126914941
Molecular FormulaC18H23F3N6O2
Molecular Weight412.42 g/mol
Exact Mass412.18
IUPAC Name2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CCN1CCN(Cc3nnc(C(F)(F)F)o3)CC1)CCCC2
InChIInChI=1S/C18H23F3N6O2/c19-18(20,21)17-23-22-15(29-17)12-26-7-5-25(6-8-26)9-10-27-16(28)11-13-3-1-2-4-14(13)24-27/h11H,1-10,12H2
InChIKeyRTQSXMAVPUDMHO-UHFFFAOYSA-N
XLogP1.34
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126914941) is 2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1CCN1CCN(Cc3nnc(C(F)(F)F)o3)CC1)CCCC2.
What is the InChIKey of 2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is RTQSXMAVPUDMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O2/c19-18(20,21)17-23-22-15(29-17)12-26-7-5-25(6-8-26)9-10-27-16(28)11-13-3-1-2-4-14(13)24-27/h11H,1-10,12H2.
What are the key properties of 2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 412.42 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126914941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).