4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C21H24F4N4O3 — CID 118743012

IUPAC4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCCC3(CN(Cc4ccccc4)CCO3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23FN4O.C2HF3O2/c20-17-11-21-18(22-12-17)24-8-4-7-19(15-24)14-23(9-10-25-19)13-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-3,5-6,11-12H,4,7-10,13-15H2;(H,6,7)
InChIKeyGYFNMQBKZPTSIN-UHFFFAOYSA-N
MW456.44 g/mol
LogP3.12
Rot. Bonds3

About 4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118743012) has the molecular formula C21H24F4N4O3 and a molecular weight of 456.44 g/mol. Its IUPAC name is 4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118743012
Molecular FormulaC21H24F4N4O3
Molecular Weight456.44 g/mol
Exact Mass456.18
IUPAC Name4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCCC3(CN(Cc4ccccc4)CCO3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23FN4O.C2HF3O2/c20-17-11-21-18(22-12-17)24-8-4-7-19(15-24)14-23(9-10-25-19)13-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-3,5-6,11-12H,4,7-10,13-15H2;(H,6,7)
InChIKeyGYFNMQBKZPTSIN-UHFFFAOYSA-N
XLogP3.12
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118743012) is 4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Fc1cnc(N2CCCC3(CN(Cc4ccccc4)CCO3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is GYFNMQBKZPTSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O.C2HF3O2/c20-17-11-21-18(22-12-17)24-8-4-7-19(15-24)14-23(9-10-25-19)13-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-3,5-6,11-12H,4,7-10,13-15H2;(H,6,7).
What are the key properties of 4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 456.44 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).