9-(cyclopentylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C22H30F6N4O5 — CID 155823507

About 9-(cyclopentylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

9-(cyclopentylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823507) has the molecular formula C22H30F6N4O5 and a molecular weight of 544.49 g/mol. Its IUPAC name is 9-(cyclopentylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 9-(cyclopentylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155823507
• Molecular Formula: C22H30F6N4O5
• Molecular Weight: 544.49 g/mol
• Exact Mass: 544.21
• IUPAC Name: 9-(cyclopentylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCOC3(CCN(CC4CCCC4)CC3)C2)nc1
• InChI: InChI=1S/C18H28N4O.2C2HF3O2/c1-2-5-16(4-1)14-21-10-6-18(7-11-21)15-22(12-13-23-18)17-19-8-3-9-20-17;2*3-2(4,5)1(6)7/h3,8-9,16H,1-2,4-7,10-15H2;2*(H,6,7)
• InChIKey: XIJWCXKUTQJCHH-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 116.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.49
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-(cyclopentylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 9-(cyclopentylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155823507) is 9-(cyclopentylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 9-(cyclopentylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 9-(cyclopentylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCOC3(CCN(CC4CCCC4)CC3)C2)nc1.

What is the InChIKey of 9-(cyclopentylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XIJWCXKUTQJCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.2C2HF3O2/c1-2-5-16(4-1)14-21-10-6-18(7-11-21)15-22(12-13-23-18)17-19-8-3-9-20-17;2*3-2(4,5)1(6)7/h3,8-9,16H,1-2,4-7,10-15H2;2*(H,6,7).

What are the key properties of 9-(cyclopentylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

9-(cyclopentylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.49 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(cyclopentylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).