1-(cyclopropylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C17H20F6N4O2 — CID 155835662

About 1-(cyclopropylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

1-(cyclopropylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155835662) has the molecular formula C17H20F6N4O2 and a molecular weight of 426.36 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• PubChem CID: 155835662
• Molecular Formula: C17H20F6N4O2
• Molecular Weight: 426.36 g/mol
• Exact Mass: 426.15
• IUPAC Name: 1-(cyclopropylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• SMILES: FC(F)(F)c1ccnc(N2CCC3(CCN3CC3CC3)C2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H19F3N4.C2HF3O2/c16-15(17,18)12-3-6-19-13(20-12)21-7-4-14(10-21)5-8-22(14)9-11-1-2-11;3-2(4,5)1(6)7/h3,6,11H,1-2,4-5,7-10H2;(H,6,7)
• InChIKey: ZBLPWOLZGHTVNT-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.36
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-(cyclopropylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155835662) is 1-(cyclopropylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-(cyclopropylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-(cyclopropylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is FC(F)(F)c1ccnc(N2CCC3(CCN3CC3CC3)C2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(cyclopropylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The InChIKey is ZBLPWOLZGHTVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4.C2HF3O2/c16-15(17,18)12-3-6-19-13(20-12)21-7-4-14(10-21)5-8-22(14)9-11-1-2-11;3-2(4,5)1(6)7/h3,6,11H,1-2,4-5,7-10H2;(H,6,7).

What are the key properties of 1-(cyclopropylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

1-(cyclopropylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 426.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).