9-[(4-fluorophenyl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C24H26F7N3O5 — CID 118746095

IUPAC9-[(4-fluorophenyl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(CN2CCC3(CC2)CN(c2ccccn2)CCO3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24FN3O.2C2HF3O2/c21-18-6-4-17(5-7-18)15-23-11-8-20(9-12-23)16-24(13-14-25-20)19-3-1-2-10-22-19;2*3-2(4,5)1(6)7/h1-7,10H,8-9,11-16H2;2*(H,6,7)
InChIKeyVVKFFKKRAPQHQK-UHFFFAOYSA-N
MW569.47 g/mol
LogP4.36
Rot. Bonds3

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

9-[(4-fluorophenyl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746095) has the molecular formula C24H26F7N3O5 and a molecular weight of 569.47 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-[(4-fluorophenyl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746095
Molecular FormulaC24H26F7N3O5
Molecular Weight569.47 g/mol
Exact Mass569.18
IUPAC Name9-[(4-fluorophenyl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(CN2CCC3(CC2)CN(c2ccccn2)CCO3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24FN3O.2C2HF3O2/c21-18-6-4-17(5-7-18)15-23-11-8-20(9-12-23)16-24(13-14-25-20)19-3-1-2-10-22-19;2*3-2(4,5)1(6)7/h1-7,10H,8-9,11-16H2;2*(H,6,7)
InChIKeyVVKFFKKRAPQHQK-UHFFFAOYSA-N
XLogP4.36
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.47
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2,6-Dimorpholin-4-ylpyridin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 58508157
2-Methyl-9-(2-phenylethyl)-4-[3-(trifluoromethyl)pyridin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562402
(2R)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567531
2-Methyl-9-(2-phenylethyl)-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567606
4-(3-Fluoro-2-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567747
4-(5-(1-Azabicyclo[2.2.2]oct-2-en-3-yl)pyridin-2-yl)morpholine
CID 45102788
4-[5-(2,3-Difluorophenyl)-2-pyridinyl]morpholine
CID 45486216
4-[5-[(5-Methyl-3-pyridinyl)methyl]-2-pyridinyl]morpholine
CID 137642735
3-[5-[2-(3,4-Difluorophenyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one
CID 53494573
US9221802, Ref. Ex. 81
CID 58464047
3-[5-[2-(3-Fluorophenyl)ethynyl]-2-pyridinyl]-5-methoxy-6,6-dimethyl-1,3-oxazinan-2-one
CID 58464121
4-[5-(2,4-Difluorophenyl)-2-pyridinyl]morpholine
CID 45486220

Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluorophenyl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-[(4-fluorophenyl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118746095) is 9-[(4-fluorophenyl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-[(4-fluorophenyl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-[(4-fluorophenyl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Fc1ccc(CN2CCC3(CC2)CN(c2ccccn2)CCO3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(4-fluorophenyl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VVKFFKKRAPQHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O.2C2HF3O2/c21-18-6-4-17(5-7-18)15-23-11-8-20(9-12-23)16-24(13-14-25-20)19-3-1-2-10-22-19;2*3-2(4,5)1(6)7/h1-7,10H,8-9,11-16H2;2*(H,6,7).
What are the key properties of 9-[(4-fluorophenyl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
9-[(4-fluorophenyl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.47 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-fluorophenyl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).