[6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone

C₂₅H₂₉Cl₂F₃N₄O₄ — CID 123541859

About [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone

[6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone (PubChem CID 123541859) has the molecular formula C₂₅H₂₉Cl₂F₃N₄O₄ and a molecular weight of 577.43 g/mol. Its IUPAC name is [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone
• PubChem CID: 123541859
• Molecular Formula: C₂₅H₂₉Cl₂F₃N₄O₄
• Molecular Weight: 577.43 g/mol
• Exact Mass: 576.15
• IUPAC Name: [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone
• SMILES: COC1COCCC1NC1CCN(C(=O)c2nc(C(F)(F)F)nc(OCc3ccc(Cl)c(Cl)c3)c2C)CC1
• InChI: InChI=1S/C25H29Cl2F3N4O4/c1-14-21(23(35)34-8-5-16(6-9-34)31-19-7-10-37-13-20(19)36-2)32-24(25(28,29)30)33-22(14)38-12-15-3-4-17(26)18(27)11-15/h3-4,11,16,19-20,31H,5-10,12-13H2,1-2H3
• InChIKey: PPXOSWHUPDCLJC-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.43
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone?

The IUPAC name of [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone (CID 123541859) is [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone.

What is the SMILES notation for [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone?

The canonical SMILES for [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone is COC1COCCC1NC1CCN(C(=O)c2nc(C(F)(F)F)nc(OCc3ccc(Cl)c(Cl)c3)c2C)CC1.

What is the InChIKey of [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone?

The InChIKey is PPXOSWHUPDCLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2F3N4O4/c1-14-21(23(35)34-8-5-16(6-9-34)31-19-7-10-37-13-20(19)36-2)32-24(25(28,29)30)33-22(14)38-12-15-3-4-17(26)18(27)11-15/h3-4,11,16,19-20,31H,5-10,12-13H2,1-2H3.

What are the key properties of [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone?

[6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone has a molecular weight of 577.43 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 123541859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123541859 — identifiers, structure, computed properties (public domain)

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