N-[5-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-5-oxopentyl]acetamide

C24H22F5N5O2 — CID 159334303

About N-[5-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-5-oxopentyl]acetamide

N-[5-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-5-oxopentyl]acetamide (PubChem CID 159334303) has the molecular formula C24H22F5N5O2 and a molecular weight of 507.46 g/mol. Its IUPAC name is N-[5-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-5-oxopentyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-5-oxopentyl]acetamide
• PubChem CID: 159334303
• Molecular Formula: C24H22F5N5O2
• Molecular Weight: 507.46 g/mol
• Exact Mass: 507.17
• IUPAC Name: N-[5-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-5-oxopentyl]acetamide
• SMILES: CC(=O)NCCCCC(=O)c1cc(NCc2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C24H22F5N5O2/c1-14(35)31-7-3-2-4-21(36)20-10-22(32-12-15-5-6-18(25)9-19(15)26)34-23(33-20)16-8-17(13-30-11-16)24(27,28)29/h5-6,8-11,13H,2-4,7,12H2,1H3,(H,31,35)(H,32,33,34)
• InChIKey: LFIJJLOBPYPFIO-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 96.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.46
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
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 N-[5-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-5-oxopentyl]acetamide?

The IUPAC name of N-[5-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-5-oxopentyl]acetamide (CID 159334303) is N-[5-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-5-oxopentyl]acetamide.

What is the SMILES notation for N-[5-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-5-oxopentyl]acetamide?

The canonical SMILES for N-[5-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-5-oxopentyl]acetamide is CC(=O)NCCCCC(=O)c1cc(NCc2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1.

What is the InChIKey of N-[5-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-5-oxopentyl]acetamide?

The InChIKey is LFIJJLOBPYPFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N5O2/c1-14(35)31-7-3-2-4-21(36)20-10-22(32-12-15-5-6-18(25)9-19(15)26)34-23(33-20)16-8-17(13-30-11-16)24(27,28)29/h5-6,8-11,13H,2-4,7,12H2,1H3,(H,31,35)(H,32,33,34).

What are the key properties of N-[5-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-5-oxopentyl]acetamide?

N-[5-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-5-oxopentyl]acetamide has a molecular weight of 507.46 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-5-oxopentyl]acetamide is sourced from PubChem (CID 159334303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).