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

C20H23F3N4O — CID 126854323

IUPAC2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CCN(c3ccc(C(F)(F)F)cn3)CC1)CCCC2
InChIInChI=1S/C20H23F3N4O/c21-20(22,23)16-5-6-18(24-12-16)26-9-7-14(8-10-26)13-27-19(28)11-15-3-1-2-4-17(15)25-27/h5-6,11-12,14H,1-4,7-10,13H2
InChIKeyJZJVFEPKJGCTGE-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.45
Rot. Bonds3

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

2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126854323) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126854323
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CCN(c3ccc(C(F)(F)F)cn3)CC1)CCCC2
InChIInChI=1S/C20H23F3N4O/c21-20(22,23)16-5-6-18(24-12-16)26-9-7-14(8-10-26)13-27-19(28)11-15-3-1-2-4-17(15)25-27/h5-6,11-12,14H,1-4,7-10,13H2
InChIKeyJZJVFEPKJGCTGE-UHFFFAOYSA-N
XLogP3.45
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126854323) is 2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1CC1CCN(c3ccc(C(F)(F)F)cn3)CC1)CCCC2.
What is the InChIKey of 2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is JZJVFEPKJGCTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O/c21-20(22,23)16-5-6-18(24-12-16)26-9-7-14(8-10-26)13-27-19(28)11-15-3-1-2-4-17(15)25-27/h5-6,11-12,14H,1-4,7-10,13H2.
What are the key properties of 2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 392.43 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126854323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).