8-(cyclobutylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C21H28F6N4O4 — CID 155827661

IUPAC8-(cyclobutylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(CC4CCC4)CC3)C2)nc1
InChIInChI=1S/C17H26N4.2C2HF3O2/c1-3-15(4-1)13-20-10-5-17(6-11-20)7-12-21(14-17)16-18-8-2-9-19-16;2*3-2(4,5)1(6)7/h2,8-9,15H,1,3-7,10-14H2;2*(H,6,7)
InChIKeyOBXCNSDITVJALN-UHFFFAOYSA-N
MW514.47 g/mol
LogP3.84
Rot. Bonds3

About 8-(cyclobutylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-(cyclobutylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827661) has the molecular formula C21H28F6N4O4 and a molecular weight of 514.47 g/mol. Its IUPAC name is 8-(cyclobutylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(cyclobutylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155827661
Molecular FormulaC21H28F6N4O4
Molecular Weight514.47 g/mol
Exact Mass514.20
IUPAC Name8-(cyclobutylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(CC4CCC4)CC3)C2)nc1
InChIInChI=1S/C17H26N4.2C2HF3O2/c1-3-15(4-1)13-20-10-5-17(6-11-20)7-12-21(14-17)16-18-8-2-9-19-16;2*3-2(4,5)1(6)7/h2,8-9,15H,1,3-7,10-14H2;2*(H,6,7)
InChIKeyOBXCNSDITVJALN-UHFFFAOYSA-N
XLogP3.84
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-(cyclobutylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(cyclobutylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(cyclobutylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155827661) is 8-(cyclobutylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(cyclobutylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(cyclobutylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(CC4CCC4)CC3)C2)nc1.
What is the InChIKey of 8-(cyclobutylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OBXCNSDITVJALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4.2C2HF3O2/c1-3-15(4-1)13-20-10-5-17(6-11-20)7-12-21(14-17)16-18-8-2-9-19-16;2*3-2(4,5)1(6)7/h2,8-9,15H,1,3-7,10-14H2;2*(H,6,7).
What are the key properties of 8-(cyclobutylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-(cyclobutylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 514.47 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclobutylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).