10-acetyl-7-[(4-fluorophenyl)methyl]-2-methyl-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

C20H25F4N3O4 — CID 118742444

IUPAC10-acetyl-7-[(4-fluorophenyl)methyl]-2-methyl-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCN(Cc2ccc(F)cc2)CC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24FN3O2.C2HF3O2/c1-14(23)22-8-7-21(10-15-3-5-16(19)6-4-15)12-18(13-22)9-17(24)20(2)11-18;3-2(4,5)1(6)7/h3-6H,7-13H2,1-2H3;(H,6,7)
InChIKeyZDFIEBKKOARULJ-UHFFFAOYSA-N
MW447.43 g/mol
LogP1.97
Rot. Bonds2

About 10-acetyl-7-[(4-fluorophenyl)methyl]-2-methyl-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

10-acetyl-7-[(4-fluorophenyl)methyl]-2-methyl-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118742444) has the molecular formula C20H25F4N3O4 and a molecular weight of 447.43 g/mol. Its IUPAC name is 10-acetyl-7-[(4-fluorophenyl)methyl]-2-methyl-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-acetyl-7-[(4-fluorophenyl)methyl]-2-methyl-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118742444
Molecular FormulaC20H25F4N3O4
Molecular Weight447.43 g/mol
Exact Mass447.18
IUPAC Name10-acetyl-7-[(4-fluorophenyl)methyl]-2-methyl-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCN(Cc2ccc(F)cc2)CC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24FN3O2.C2HF3O2/c1-14(23)22-8-7-21(10-15-3-5-16(19)6-4-15)12-18(13-22)9-17(24)20(2)11-18;3-2(4,5)1(6)7/h3-6H,7-13H2,1-2H3;(H,6,7)
InChIKeyZDFIEBKKOARULJ-UHFFFAOYSA-N
XLogP1.97
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-acetyl-7-[(4-fluorophenyl)methyl]-2-methyl-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-acetyl-7-[(4-fluorophenyl)methyl]-2-methyl-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118742444) is 10-acetyl-7-[(4-fluorophenyl)methyl]-2-methyl-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-acetyl-7-[(4-fluorophenyl)methyl]-2-methyl-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-acetyl-7-[(4-fluorophenyl)methyl]-2-methyl-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is CC(=O)N1CCN(Cc2ccc(F)cc2)CC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 10-acetyl-7-[(4-fluorophenyl)methyl]-2-methyl-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZDFIEBKKOARULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2.C2HF3O2/c1-14(23)22-8-7-21(10-15-3-5-16(19)6-4-15)12-18(13-22)9-17(24)20(2)11-18;3-2(4,5)1(6)7/h3-6H,7-13H2,1-2H3;(H,6,7).
What are the key properties of 10-acetyl-7-[(4-fluorophenyl)methyl]-2-methyl-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
10-acetyl-7-[(4-fluorophenyl)methyl]-2-methyl-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 447.43 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-acetyl-7-[(4-fluorophenyl)methyl]-2-methyl-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).