5-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one

C19H19F6N5O2 — CID 167442970

IUPAC5-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESCC(CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)c1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C19H19F6N5O2/c1-11(12-7-14(19(23,24)25)16(32)26-8-12)6-15(31)29-2-4-30(5-3-29)17-27-9-13(10-28-17)18(20,21)22/h7-11H,2-6H2,1H3,(H,26,32)
InChIKeyCNXXOAYWVFFKQS-UHFFFAOYSA-N
MW463.38 g/mol
LogP3.04
Rot. Bonds4

About 5-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one

5-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 167442970) has the molecular formula C19H19F6N5O2 and a molecular weight of 463.38 g/mol. Its IUPAC name is 5-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID167442970
Molecular FormulaC19H19F6N5O2
Molecular Weight463.38 g/mol
Exact Mass463.14
IUPAC Name5-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESCC(CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)c1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C19H19F6N5O2/c1-11(12-7-14(19(23,24)25)16(32)26-8-12)6-15(31)29-2-4-30(5-3-29)17-27-9-13(10-28-17)18(20,21)22/h7-11H,2-6H2,1H3,(H,26,32)
InChIKeyCNXXOAYWVFFKQS-UHFFFAOYSA-N
XLogP3.04
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one
CID 171492820
3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167442908
5-methyl-N-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 175555798
3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171648207
[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442818
3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493584
3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one;hydrochloride
CID 171493025
3-[[[hydroxymethyl-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]amino]sulfanyl-methylamino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;sulfane
CID 171493331
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 129105303
1-[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 130471099
1-(1-oxo-2H-isoquinolin-4-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167443006
6-bromo-4-[[[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]amino]methyl]-2H-phthalazin-1-one
CID 169220192

Frequently Asked Questions

What is the IUPAC name of 5-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 5-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one (CID 167442970) is 5-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 5-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 5-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one is CC(CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)c1c[nH]c(=O)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is CNXXOAYWVFFKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6N5O2/c1-11(12-7-14(19(23,24)25)16(32)26-8-12)6-15(31)29-2-4-30(5-3-29)17-27-9-13(10-28-17)18(20,21)22/h7-11H,2-6H2,1H3,(H,26,32).
What are the key properties of 5-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one?
5-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 463.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 167442970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).