1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid

C21H28F4N2O4 — CID 118745151

IUPAC1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O2.C2HF3O2/c1-15(2)18(23)21-9-7-19(8-10-21)14-24-12-11-22(19)13-16-3-5-17(20)6-4-16;3-2(4,5)1(6)7/h3-6,15H,7-14H2,1-2H3;(H,6,7)
InChIKeyDWKOEAFHPVZRLK-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.31
Rot. Bonds3

About 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid

1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118745151) has the molecular formula C21H28F4N2O4 and a molecular weight of 448.46 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118745151
Molecular FormulaC21H28F4N2O4
Molecular Weight448.46 g/mol
Exact Mass448.20
IUPAC Name1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O2.C2HF3O2/c1-15(2)18(23)21-9-7-19(8-10-21)14-24-12-11-22(19)13-16-3-5-17(20)6-4-16;3-2(4,5)1(6)7/h3-6,15H,7-14H2,1-2H3;(H,6,7)
InChIKeyDWKOEAFHPVZRLK-UHFFFAOYSA-N
XLogP3.31
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid (CID 118745151) is 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid is CC(C)C(=O)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is DWKOEAFHPVZRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O2.C2HF3O2/c1-15(2)18(23)21-9-7-19(8-10-21)14-24-12-11-22(19)13-16-3-5-17(20)6-4-16;3-2(4,5)1(6)7/h3-6,15H,7-14H2,1-2H3;(H,6,7).
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid?
1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 448.46 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).