8-(3-fluorophenyl)-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C22H23F7N4O5 — CID 118746446

IUPAC8-(3-fluorophenyl)-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(N2CCCC3(C2)CN(c2ncccn2)CCO3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21FN4O.2C2HF3O2/c19-15-4-1-5-16(12-15)22-9-2-6-18(13-22)14-23(10-11-24-18)17-20-7-3-8-21-17;2*3-2(4,5)1(6)7/h1,3-5,7-8,12H,2,6,9-11,13-14H2;2*(H,6,7)
InChIKeyUFEBFMHTGGGRIF-UHFFFAOYSA-N
MW556.44 g/mol
LogP3.76
Rot. Bonds2

About 8-(3-fluorophenyl)-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

8-(3-fluorophenyl)-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746446) has the molecular formula C22H23F7N4O5 and a molecular weight of 556.44 g/mol. Its IUPAC name is 8-(3-fluorophenyl)-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(3-fluorophenyl)-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746446
Molecular FormulaC22H23F7N4O5
Molecular Weight556.44 g/mol
Exact Mass556.16
IUPAC Name8-(3-fluorophenyl)-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(N2CCCC3(C2)CN(c2ncccn2)CCO3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21FN4O.2C2HF3O2/c19-15-4-1-5-16(12-15)22-9-2-6-18(13-22)14-23(10-11-24-18)17-20-7-3-8-21-17;2*3-2(4,5)1(6)7/h1,3-5,7-8,12H,2,6,9-11,13-14H2;2*(H,6,7)
InChIKeyUFEBFMHTGGGRIF-UHFFFAOYSA-N
XLogP3.76
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.44
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3-fluorophenyl)-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(3-fluorophenyl)-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118746446) is 8-(3-fluorophenyl)-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(3-fluorophenyl)-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(3-fluorophenyl)-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Fc1cccc(N2CCCC3(C2)CN(c2ncccn2)CCO3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(3-fluorophenyl)-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UFEBFMHTGGGRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O.2C2HF3O2/c19-15-4-1-5-16(12-15)22-9-2-6-18(13-22)14-23(10-11-24-18)17-20-7-3-8-21-17;2*3-2(4,5)1(6)7/h1,3-5,7-8,12H,2,6,9-11,13-14H2;2*(H,6,7).
What are the key properties of 8-(3-fluorophenyl)-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
8-(3-fluorophenyl)-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.44 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluorophenyl)-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).