5-(1-pyridin-3-ylethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione

C26H30F3N5O3 — CID 70201917

About 5-(1-pyridin-3-ylethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione

5-(1-pyridin-3-ylethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione (PubChem CID 70201917) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is 5-(1-pyridin-3-ylethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(1-pyridin-3-ylethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione
• PubChem CID: 70201917
• Molecular Formula: C26H30F3N5O3
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.23
• IUPAC Name: 5-(1-pyridin-3-ylethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione
• SMILES: CC(c1cccnc1)c1c[nH]c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O
• InChI: InChI=1S/C26H30F3N5O3/c1-19(20-6-4-9-30-16-20)21-17-31-25(36)34(24(21)35)11-5-10-32-12-14-33(15-13-32)22-7-2-3-8-23(22)37-18-26(27,28)29/h2-4,6-9,16-17,19H,5,10-15,18H2,1H3,(H,31,36)
• InChIKey: JDBHPWDZQRIURL-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 83.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(1-pyridin-3-ylethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione?

The IUPAC name of 5-(1-pyridin-3-ylethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione (CID 70201917) is 5-(1-pyridin-3-ylethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 5-(1-pyridin-3-ylethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione?

The canonical SMILES for 5-(1-pyridin-3-ylethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione is CC(c1cccnc1)c1c[nH]c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O.

What is the InChIKey of 5-(1-pyridin-3-ylethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione?

The InChIKey is JDBHPWDZQRIURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-19(20-6-4-9-30-16-20)21-17-31-25(36)34(24(21)35)11-5-10-32-12-14-33(15-13-32)22-7-2-3-8-23(22)37-18-26(27,28)29/h2-4,6-9,16-17,19H,5,10-15,18H2,1H3,(H,31,36).

What are the key properties of 5-(1-pyridin-3-ylethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione?

5-(1-pyridin-3-ylethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione has a molecular weight of 517.55 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-pyridin-3-ylethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 70201917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).