1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperidine-4-carboxamide;ethane

C25H27F5N6O — CID 144502049

About 1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperidine-4-carboxamide;ethane

1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperidine-4-carboxamide;ethane (PubChem CID 144502049) has the molecular formula C25H27F5N6O and a molecular weight of 522.52 g/mol. Its IUPAC name is 1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperidine-4-carboxamide;ethane.

Molecular Properties

• Compound Name: 1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperidine-4-carboxamide;ethane
• PubChem CID: 144502049
• Molecular Formula: C25H27F5N6O
• Molecular Weight: 522.52 g/mol
• Exact Mass: 522.22
• IUPAC Name: 1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperidine-4-carboxamide;ethane
• SMILES: CC.NC(=O)C1CCN(c2cc(NCc3ccc(F)cc3F)nc(-c3cncc(C(F)(F)F)c3)n2)CC1
• InChI: InChI=1S/C23H21F5N6O.C2H6/c24-17-2-1-14(18(25)8-17)11-31-19-9-20(34-5-3-13(4-6-34)21(29)35)33-22(32-19)15-7-16(12-30-10-15)23(26,27)28;1-2/h1-2,7-10,12-13H,3-6,11H2,(H2,29,35)(H,31,32,33);1-2H3
• InChIKey: HIQPUIKXBFDWLM-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 97.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperidine-4-carboxamide;ethane?

The IUPAC name of 1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperidine-4-carboxamide;ethane (CID 144502049) is 1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperidine-4-carboxamide;ethane.

What is the SMILES notation for 1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperidine-4-carboxamide;ethane?

The canonical SMILES for 1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperidine-4-carboxamide;ethane is CC.NC(=O)C1CCN(c2cc(NCc3ccc(F)cc3F)nc(-c3cncc(C(F)(F)F)c3)n2)CC1.

What is the InChIKey of 1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperidine-4-carboxamide;ethane?

The InChIKey is HIQPUIKXBFDWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N6O.C2H6/c24-17-2-1-14(18(25)8-17)11-31-19-9-20(34-5-3-13(4-6-34)21(29)35)33-22(32-19)15-7-16(12-30-10-15)23(26,27)28;1-2/h1-2,7-10,12-13H,3-6,11H2,(H2,29,35)(H,31,32,33);1-2H3.

What are the key properties of 1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperidine-4-carboxamide;ethane?

1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperidine-4-carboxamide;ethane has a molecular weight of 522.52 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperidine-4-carboxamide;ethane is sourced from PubChem (CID 144502049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).