7-[(2,5-difluorophenyl)methyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid)

C24H23F11N4O4 — CID 155864579

About 7-[(2,5-difluorophenyl)methyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid)

7-[(2,5-difluorophenyl)methyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155864579) has the molecular formula C24H23F11N4O4 and a molecular weight of 640.45 g/mol. Its IUPAC name is 7-[(2,5-difluorophenyl)methyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-[(2,5-difluorophenyl)methyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155864579
• Molecular Formula: C24H23F11N4O4
• Molecular Weight: 640.45 g/mol
• Exact Mass: 640.15
• IUPAC Name: 7-[(2,5-difluorophenyl)methyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1ccc(F)c(CN2CCC3(CC2)CC(Nc2cc(C(F)(F)F)ncn2)C3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H21F5N4.2C2HF3O2/c21-14-1-2-16(22)13(7-14)11-29-5-3-19(4-6-29)9-15(10-19)28-18-8-17(20(23,24)25)26-12-27-18;2*3-2(4,5)1(6)7/h1-2,7-8,12,15H,3-6,9-11H2,(H,26,27,28);2*(H,6,7)
• InChIKey: ZVKXMYYMMXMTQJ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 115.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.45
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(2,5-difluorophenyl)methyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-[(2,5-difluorophenyl)methyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155864579) is 7-[(2,5-difluorophenyl)methyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-[(2,5-difluorophenyl)methyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-[(2,5-difluorophenyl)methyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid) is Fc1ccc(F)c(CN2CCC3(CC2)CC(Nc2cc(C(F)(F)F)ncn2)C3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[(2,5-difluorophenyl)methyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZVKXMYYMMXMTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5N4.2C2HF3O2/c21-14-1-2-16(22)13(7-14)11-29-5-3-19(4-6-29)9-15(10-19)28-18-8-17(20(23,24)25)26-12-27-18;2*3-2(4,5)1(6)7/h1-2,7-8,12,15H,3-6,9-11H2,(H,26,27,28);2*(H,6,7).

What are the key properties of 7-[(2,5-difluorophenyl)methyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid)?

7-[(2,5-difluorophenyl)methyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 640.45 g/mol, XLogP of 5.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2,5-difluorophenyl)methyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155864579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).