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

C19H23F3N6O — CID 126914865

IUPAC2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CCN1CCN(c3nccc(C(F)(F)F)n3)CC1)CCCC2
InChIInChI=1S/C19H23F3N6O/c20-19(21,22)16-5-6-23-18(24-16)27-10-7-26(8-11-27)9-12-28-17(29)13-14-3-1-2-4-15(14)25-28/h5-6,13H,1-4,7-12H2
InChIKeyNPOWITYFZARBBW-UHFFFAOYSA-N
MW408.43 g/mol
LogP1.75
Rot. Bonds4

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

2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126914865) has the molecular formula C19H23F3N6O and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126914865
Molecular FormulaC19H23F3N6O
Molecular Weight408.43 g/mol
Exact Mass408.19
IUPAC Name2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CCN1CCN(c3nccc(C(F)(F)F)n3)CC1)CCCC2
InChIInChI=1S/C19H23F3N6O/c20-19(21,22)16-5-6-23-18(24-16)27-10-7-26(8-11-27)9-12-28-17(29)13-14-3-1-2-4-15(14)25-28/h5-6,13H,1-4,7-12H2
InChIKeyNPOWITYFZARBBW-UHFFFAOYSA-N
XLogP1.75
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-6-(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazine-1-carbonyl)pyridazin-3(2H)-one
CID 91631493
2-(2-oxo-2-(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)ethyl)pyridazin-3(2H)-one
CID 91631519
4-Methyl-2-[4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]cyclohexyl]-1,2,4-triazine-3,5-dione
CID 21256594
5-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}pyridazin-3(2H)-one
CID 56880788
6-Cyclopropyl-2-({1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl}methyl)-2,3-dihydropyridazin-3-one
CID 126927319
4-Methyl-2-[4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
CID 21830765
(E)-4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one
CID 71765253
4,4,4-Trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one
CID 123441424
Ethane;2-methylprop-1-ene;prop-1-ene;1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-yn-1-one
CID 142878786
1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-1-one;4-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one
CID 168250129
N-[(E)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pent-2-enyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 169596669
N-[(E,4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pent-2-enyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 169597033

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126914865) is 2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1CCN1CCN(c3nccc(C(F)(F)F)n3)CC1)CCCC2.
What is the InChIKey of 2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is NPOWITYFZARBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O/c20-19(21,22)16-5-6-23-18(24-16)27-10-7-26(8-11-27)9-12-28-17(29)13-14-3-1-2-4-15(14)25-28/h5-6,13H,1-4,7-12H2.
What are the key properties of 2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 408.43 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126914865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).