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

C18H22F3N5O2 — CID 126862866

IUPAC2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CCN(Cc3nnc(C(F)(F)F)o3)CC1)CCCC2
InChIInChI=1S/C18H22F3N5O2/c19-18(20,21)17-23-22-15(28-17)11-25-7-5-12(6-8-25)10-26-16(27)9-13-3-1-2-4-14(13)24-26/h9,12H,1-8,10-11H2
InChIKeyHATZXUUQOXNRDX-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.44
Rot. Bonds4

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

2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126862866) has the molecular formula C18H22F3N5O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126862866
Molecular FormulaC18H22F3N5O2
Molecular Weight397.40 g/mol
Exact Mass397.17
IUPAC Name2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CCN(Cc3nnc(C(F)(F)F)o3)CC1)CCCC2
InChIInChI=1S/C18H22F3N5O2/c19-18(20,21)17-23-22-15(28-17)11-25-7-5-12(6-8-25)10-26-16(27)9-13-3-1-2-4-14(13)24-26/h9,12H,1-8,10-11H2
InChIKeyHATZXUUQOXNRDX-UHFFFAOYSA-N
XLogP2.44
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126862866) is 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1CC1CCN(Cc3nnc(C(F)(F)F)o3)CC1)CCCC2.
What is the InChIKey of 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is HATZXUUQOXNRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O2/c19-18(20,21)17-23-22-15(28-17)11-25-7-5-12(6-8-25)10-26-16(27)9-13-3-1-2-4-14(13)24-26/h9,12H,1-8,10-11H2.
What are the key properties of 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 397.40 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126862866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).