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

C22H30F6N4O4 — CID 118746895

IUPAC8-(cyclopentylmethyl)-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(CC4CCCC4)CC3)C2)nc1
InChIInChI=1S/C18H28N4.2C2HF3O2/c1-2-5-16(4-1)14-21-11-6-18(7-12-21)8-13-22(15-18)17-19-9-3-10-20-17;2*3-2(4,5)1(6)7/h3,9-10,16H,1-2,4-8,11-15H2;2*(H,6,7)
InChIKeyGYMWRFAJSCGYKO-UHFFFAOYSA-N
MW528.49 g/mol
LogP4.23
Rot. Bonds3

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

8-(cyclopentylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746895) has the molecular formula C22H30F6N4O4 and a molecular weight of 528.49 g/mol. Its IUPAC name is 8-(cyclopentylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(cyclopentylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746895
Molecular FormulaC22H30F6N4O4
Molecular Weight528.49 g/mol
Exact Mass528.22
IUPAC Name8-(cyclopentylmethyl)-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(CC4CCCC4)CC3)C2)nc1
InChIInChI=1S/C18H28N4.2C2HF3O2/c1-2-5-16(4-1)14-21-11-6-18(7-12-21)8-13-22(15-18)17-19-9-3-10-20-17;2*3-2(4,5)1(6)7/h3,9-10,16H,1-2,4-8,11-15H2;2*(H,6,7)
InChIKeyGYMWRFAJSCGYKO-UHFFFAOYSA-N
XLogP4.23
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.49
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopentylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(cyclopentylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118746895) is 8-(cyclopentylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(cyclopentylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(cyclopentylmethyl)-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(CC4CCCC4)CC3)C2)nc1.
What is the InChIKey of 8-(cyclopentylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GYMWRFAJSCGYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4.2C2HF3O2/c1-2-5-16(4-1)14-21-11-6-18(7-12-21)8-13-22(15-18)17-19-9-3-10-20-17;2*3-2(4,5)1(6)7/h3,9-10,16H,1-2,4-8,11-15H2;2*(H,6,7).
What are the key properties of 8-(cyclopentylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-(cyclopentylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 528.49 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopentylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).