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

C19H22F3N5O — CID 126854329

IUPAC2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CCN(c3nccc(C(F)(F)F)n3)CC1)CCCC2
InChIInChI=1S/C19H22F3N5O/c20-19(21,22)16-5-8-23-18(24-16)26-9-6-13(7-10-26)12-27-17(28)11-14-3-1-2-4-15(14)25-27/h5,8,11,13H,1-4,6-7,9-10,12H2
InChIKeyKVBIACDVZGNNEN-UHFFFAOYSA-N
MW393.41 g/mol
LogP2.85
Rot. Bonds3

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

2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126854329) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126854329
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC Name2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CCN(c3nccc(C(F)(F)F)n3)CC1)CCCC2
InChIInChI=1S/C19H22F3N5O/c20-19(21,22)16-5-8-23-18(24-16)26-9-6-13(7-10-26)12-27-17(28)11-14-3-1-2-4-15(14)25-27/h5,8,11,13H,1-4,6-7,9-10,12H2
InChIKeyKVBIACDVZGNNEN-UHFFFAOYSA-N
XLogP2.85
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-methyl-6-(4-(pyrimidin-2-yl)piperazine-1-carbonyl)-5,6,7,8-tetrahydrocinnolin-3(2H)-one
CID 91631771
6-Cyclopropyl-2-({1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl}methyl)-2,3-dihydropyridazin-3-one
CID 126927319
6-(1H-pyrazol-1-yl)-2-({1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}methyl)-2,3-dihydropyridazin-3-one
CID 126854389
5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyridazin-3-one
CID 177252544
Cyclohex-3-en-1-yl-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 53599097
2-Cyclopent-2-en-1-yl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 53613316
1-(2-{1-[4-(3,3,3-Trifluoropropyl)pyrimidin-2-YL]piperidin-4-YL}ethyl)pyrrolidin-2-one
CID 56879839
(1S,5S)-3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 56916957
11-[4-(3,3,3-Trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 76440138
[(1R)-cyclohex-3-en-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 95320999
[(1S)-cyclohex-3-en-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 95321000
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 95337043

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126854329) is 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1CC1CCN(c3nccc(C(F)(F)F)n3)CC1)CCCC2.
What is the InChIKey of 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is KVBIACDVZGNNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O/c20-19(21,22)16-5-8-23-18(24-16)26-9-6-13(7-10-26)12-27-17(28)11-14-3-1-2-4-15(14)25-27/h5,8,11,13H,1-4,6-7,9-10,12H2.
What are the key properties of 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 393.41 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126854329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).