3-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C19H21F3N6O — CID 163350225

IUPAC3-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1C(N2CCN(c3nccc(-c4ccncc4)n3)CC2)CCN1CC(F)(F)F
InChIInChI=1S/C19H21F3N6O/c20-19(21,22)13-28-8-4-16(17(28)29)26-9-11-27(12-10-26)18-24-7-3-15(25-18)14-1-5-23-6-2-14/h1-3,5-7,16H,4,8-13H2
InChIKeyCWOYYDGGMGCUAJ-UHFFFAOYSA-N
MW406.41 g/mol
LogP1.82
Rot. Bonds4

About 3-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 163350225) has the molecular formula C19H21F3N6O and a molecular weight of 406.41 g/mol. Its IUPAC name is 3-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID163350225
Molecular FormulaC19H21F3N6O
Molecular Weight406.41 g/mol
Exact Mass406.17
IUPAC Name3-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1C(N2CCN(c3nccc(-c4ccncc4)n3)CC2)CCN1CC(F)(F)F
InChIInChI=1S/C19H21F3N6O/c20-19(21,22)13-28-8-4-16(17(28)29)26-9-11-27(12-10-26)18-24-7-3-15(25-18)14-1-5-23-6-2-14/h1-3,5-7,16H,4,8-13H2
InChIKeyCWOYYDGGMGCUAJ-UHFFFAOYSA-N
XLogP1.82
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-4-pyridin-4-ylpyrimidine
CID 163351993
3-(5-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 163351786
3-[5-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 163354486
5-cyclopropyl-3-[[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 163352191
3-[4-[6-(azetidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 126912726
2-cyclopropyl-4-methyl-6-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]pyrimidine
CID 163348410
2-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]quinoxaline
CID 163352467
(3S)-3-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 100848210
3-[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 75473610
2-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzoxazole
CID 163352457
4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazol-5-one
CID 71930746
4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazol-5-one
CID 97078518

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 163350225) is 3-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is O=C1C(N2CCN(c3nccc(-c4ccncc4)n3)CC2)CCN1CC(F)(F)F.
What is the InChIKey of 3-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is CWOYYDGGMGCUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O/c20-19(21,22)13-28-8-4-16(17(28)29)26-9-11-27(12-10-26)18-24-7-3-15(25-18)14-1-5-23-6-2-14/h1-3,5-7,16H,4,8-13H2.
What are the key properties of 3-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 406.41 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 163350225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).