methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate

C31H36F5N3O2 — CID 10507411

About methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate (PubChem CID 10507411) has the molecular formula C31H36F5N3O2 and a molecular weight of 577.64 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate
• PubChem CID: 10507411
• Molecular Formula: C31H36F5N3O2
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.27
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3C(F)(F)F)CC2)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C31H36F5N3O2/c1-20-28(30(40)41-3)29(23-11-12-26(32)27(33)19-23)39(21(2)37-20)16-8-4-7-15-38-17-13-22(14-18-38)24-9-5-6-10-25(24)31(34,35)36/h5-6,9-12,19,22,29H,4,7-8,13-18H2,1-3H3
• InChIKey: HXUMKMQRTFHLCC-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 45.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate (CID 10507411) is methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3C(F)(F)F)CC2)C1c1ccc(F)c(F)c1.

What is the InChIKey of methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate?

The InChIKey is HXUMKMQRTFHLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F5N3O2/c1-20-28(30(40)41-3)29(23-11-12-26(32)27(33)19-23)39(21(2)37-20)16-8-4-7-15-38-17-13-22(14-18-38)24-9-5-6-10-25(24)31(34,35)36/h5-6,9-12,19,22,29H,4,7-8,13-18H2,1-3H3.

What are the key properties of methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate?

methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 577.64 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10507411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).