9-(3-fluorophenyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C22H23F4N3O4 — CID 118742821

IUPAC9-(3-fluorophenyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(CCN(c3cccc(F)c3)CC2)CN1Cc1ccccn1
InChIInChI=1S/C20H22FN3O2.C2HF3O2/c21-16-4-3-6-18(12-16)23-10-7-20(8-11-23)15-24(19(25)14-26-20)13-17-5-1-2-9-22-17;3-2(4,5)1(6)7/h1-6,9,12H,7-8,10-11,13-15H2;(H,6,7)
InChIKeySWBWHFJZSSFWBU-UHFFFAOYSA-N
MW469.44 g/mol
LogP3.25
Rot. Bonds3

About 9-(3-fluorophenyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

9-(3-fluorophenyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118742821) has the molecular formula C22H23F4N3O4 and a molecular weight of 469.44 g/mol. Its IUPAC name is 9-(3-fluorophenyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(3-fluorophenyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118742821
Molecular FormulaC22H23F4N3O4
Molecular Weight469.44 g/mol
Exact Mass469.16
IUPAC Name9-(3-fluorophenyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(CCN(c3cccc(F)c3)CC2)CN1Cc1ccccn1
InChIInChI=1S/C20H22FN3O2.C2HF3O2/c21-16-4-3-6-18(12-16)23-10-7-20(8-11-23)15-24(19(25)14-26-20)13-17-5-1-2-9-22-17;3-2(4,5)1(6)7/h1-6,9,12H,7-8,10-11,13-15H2;(H,6,7)
InChIKeySWBWHFJZSSFWBU-UHFFFAOYSA-N
XLogP3.25
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methyl-4-phenyl-9-(2-pyridin-3-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562372
2-Methyl-9-(2-phenylethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562502
2-Methyl-4-phenyl-9-(2-pyridin-2-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562598
2-Methyl-9-(2-phenylethyl)-4-[5-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567534
2-Methyl-9-(2-phenylethyl)-4-[4-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567538
8-[2-(2-Fluorophenyl)ethyl]-12-[2-(trifluoromethyl)-3-pyridinyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one
CID 118567543
2-Methyl-9-(2-phenylethyl)-4-[2-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567545
4-(5-Fluoro-3-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567547
2-Methyl-4-phenyl-9-(2-pyridin-4-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567672
2-Methyl-9-(2-pyridin-2-ylethyl)-4-[4-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567689
2-Methyl-9-(2-phenylethyl)-4-[6-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567742
(2R)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 126744972

Frequently Asked Questions

What is the IUPAC name of 9-(3-fluorophenyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(3-fluorophenyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118742821) is 9-(3-fluorophenyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(3-fluorophenyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(3-fluorophenyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1COC2(CCN(c3cccc(F)c3)CC2)CN1Cc1ccccn1.
What is the InChIKey of 9-(3-fluorophenyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is SWBWHFJZSSFWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2.C2HF3O2/c21-16-4-3-6-18(12-16)23-10-7-20(8-11-23)15-24(19(25)14-26-20)13-17-5-1-2-9-22-17;3-2(4,5)1(6)7/h1-6,9,12H,7-8,10-11,13-15H2;(H,6,7).
What are the key properties of 9-(3-fluorophenyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
9-(3-fluorophenyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 469.44 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluorophenyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).