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

C24H31F3N6O2 — CID 171648426

IUPAC3-ethyl-5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridin-2-one
SMILESCCc1cc(C2CCCN(CCC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)C2)c[nH]c1=O
InChIInChI=1S/C24H31F3N6O2/c1-2-17-12-19(13-28-22(17)35)18-4-3-6-31(16-18)7-5-21(34)32-8-10-33(11-9-32)23-29-14-20(15-30-23)24(25,26)27/h12-15,18H,2-11,16H2,1H3,(H,28,35)
InChIKeyVUECKUOFINVJQV-UHFFFAOYSA-N
MW492.55 g/mol
LogP2.66
Rot. Bonds6

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

3-ethyl-5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridin-2-one (PubChem CID 171648426) has the molecular formula C24H31F3N6O2 and a molecular weight of 492.55 g/mol. Its IUPAC name is 3-ethyl-5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-ethyl-5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridin-2-one
PubChem CID171648426
Molecular FormulaC24H31F3N6O2
Molecular Weight492.55 g/mol
Exact Mass492.25
IUPAC Name3-ethyl-5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridin-2-one
SMILESCCc1cc(C2CCCN(CCC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)C2)c[nH]c1=O
InChIInChI=1S/C24H31F3N6O2/c1-2-17-12-19(13-28-22(17)35)18-4-3-6-31(16-18)7-5-21(34)32-8-10-33(11-9-32)23-29-14-20(15-30-23)24(25,26)27/h12-15,18H,2-11,16H2,1H3,(H,28,35)
InChIKeyVUECKUOFINVJQV-UHFFFAOYSA-N
XLogP2.66
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridin-2-one?
The IUPAC name of 3-ethyl-5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridin-2-one (CID 171648426) is 3-ethyl-5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-ethyl-5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-ethyl-5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridin-2-one is CCc1cc(C2CCCN(CCC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)C2)c[nH]c1=O.
What is the InChIKey of 3-ethyl-5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridin-2-one?
The InChIKey is VUECKUOFINVJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O2/c1-2-17-12-19(13-28-22(17)35)18-4-3-6-31(16-18)7-5-21(34)32-8-10-33(11-9-32)23-29-14-20(15-30-23)24(25,26)27/h12-15,18H,2-11,16H2,1H3,(H,28,35).
What are the key properties of 3-ethyl-5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridin-2-one?
3-ethyl-5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridin-2-one has a molecular weight of 492.55 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 171648426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).