4-[5-[1-(2-acetamidoethylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

C30H34F5N7O4 — CID 118378240

About 4-[5-[1-(2-acetamidoethylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

4-[5-[1-(2-acetamidoethylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (PubChem CID 118378240) has the molecular formula C30H34F5N7O4 and a molecular weight of 651.64 g/mol. Its IUPAC name is 4-[5-[1-(2-acetamidoethylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-[1-(2-acetamidoethylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
• PubChem CID: 118378240
• Molecular Formula: C30H34F5N7O4
• Molecular Weight: 651.64 g/mol
• Exact Mass: 651.26
• IUPAC Name: 4-[5-[1-(2-acetamidoethylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
• SMILES: CC(=O)NCCNCC(O)(COc1cccc(C(F)(F)F)n1)c1cnc(C)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1
• InChI: InChI=1S/C30H34F5N7O4/c1-18-38-15-21(26(39-18)20-9-13-42(14-10-20)28(44)41-27-22(31)5-3-6-23(27)32)29(45,16-36-11-12-37-19(2)43)17-46-25-8-4-7-24(40-25)30(33,34)35/h3-8,15,20,36,45H,9-14,16-17H2,1-2H3,(H,37,43)(H,41,44)
• InChIKey: LFIHUFAGRHSYII-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 141.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.64
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(2-acetamidoethylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?

The IUPAC name of 4-[5-[1-(2-acetamidoethylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (CID 118378240) is 4-[5-[1-(2-acetamidoethylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.

What is the SMILES notation for 4-[5-[1-(2-acetamidoethylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?

The canonical SMILES for 4-[5-[1-(2-acetamidoethylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is CC(=O)NCCNCC(O)(COc1cccc(C(F)(F)F)n1)c1cnc(C)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1.

What is the InChIKey of 4-[5-[1-(2-acetamidoethylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?

The InChIKey is LFIHUFAGRHSYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F5N7O4/c1-18-38-15-21(26(39-18)20-9-13-42(14-10-20)28(44)41-27-22(31)5-3-6-23(27)32)29(45,16-36-11-12-37-19(2)43)17-46-25-8-4-7-24(40-25)30(33,34)35/h3-8,15,20,36,45H,9-14,16-17H2,1-2H3,(H,37,43)(H,41,44).

What are the key properties of 4-[5-[1-(2-acetamidoethylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?

4-[5-[1-(2-acetamidoethylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 651.64 g/mol, XLogP of 3.88, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[1-(2-acetamidoethylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 118378240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).