2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrimidine

C28H39F3N4O2 — CID 162190170

About 2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrimidine

2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrimidine (PubChem CID 162190170) has the molecular formula C28H39F3N4O2 and a molecular weight of 520.64 g/mol. Its IUPAC name is 2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrimidine.

Molecular Properties

• Compound Name: 2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrimidine
• PubChem CID: 162190170
• Molecular Formula: C28H39F3N4O2
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.30
• IUPAC Name: 2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrimidine
• SMILES: COc1ccc(Cc2nccc(CCC3CCN(CC(F)(F)F)CC3)n2)cc1OCCCN1CCCC1
• InChI: InChI=1S/C28H39F3N4O2/c1-36-25-8-6-23(19-26(25)37-18-4-15-34-13-2-3-14-34)20-27-32-12-9-24(33-27)7-5-22-10-16-35(17-11-22)21-28(29,30)31/h6,8-9,12,19,22H,2-5,7,10-11,13-18,20-21H2,1H3
• InChIKey: YXAZZCQYNXXQRA-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 50.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrimidine?

The IUPAC name of 2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrimidine (CID 162190170) is 2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrimidine.

What is the SMILES notation for 2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrimidine?

The canonical SMILES for 2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrimidine is COc1ccc(Cc2nccc(CCC3CCN(CC(F)(F)F)CC3)n2)cc1OCCCN1CCCC1.

What is the InChIKey of 2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrimidine?

The InChIKey is YXAZZCQYNXXQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N4O2/c1-36-25-8-6-23(19-26(25)37-18-4-15-34-13-2-3-14-34)20-27-32-12-9-24(33-27)7-5-22-10-16-35(17-11-22)21-28(29,30)31/h6,8-9,12,19,22H,2-5,7,10-11,13-18,20-21H2,1H3.

What are the key properties of 2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrimidine?

2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrimidine has a molecular weight of 520.64 g/mol, XLogP of 5.15, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrimidine is sourced from PubChem (CID 162190170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).