6-acetyl-2-(cyclopropylmethyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

C21H26F3N3O4 — CID 118745513

IUPAC6-acetyl-2-(cyclopropylmethyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CC(=O)N(c2ccccc2)CC12CCN(CC1CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2.C2HF3O2/c1-15(23)22-12-18(24)21(17-5-3-2-4-6-17)14-19(22)9-10-20(13-19)11-16-7-8-16;3-2(4,5)1(6)7/h2-6,16H,7-14H2,1H3;(H,6,7)
InChIKeyXPSSCHZGVXVHJP-UHFFFAOYSA-N
MW441.45 g/mol
LogP2.37
Rot. Bonds3

About 6-acetyl-2-(cyclopropylmethyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

6-acetyl-2-(cyclopropylmethyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (PubChem CID 118745513) has the molecular formula C21H26F3N3O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is 6-acetyl-2-(cyclopropylmethyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-acetyl-2-(cyclopropylmethyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
PubChem CID118745513
Molecular FormulaC21H26F3N3O4
Molecular Weight441.45 g/mol
Exact Mass441.19
IUPAC Name6-acetyl-2-(cyclopropylmethyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CC(=O)N(c2ccccc2)CC12CCN(CC1CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2.C2HF3O2/c1-15(23)22-12-18(24)21(17-5-3-2-4-6-17)14-19(22)9-10-20(13-19)11-16-7-8-16;3-2(4,5)1(6)7/h2-6,16H,7-14H2,1H3;(H,6,7)
InChIKeyXPSSCHZGVXVHJP-UHFFFAOYSA-N
XLogP2.37
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-(cyclopropylmethyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-acetyl-2-(cyclopropylmethyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (CID 118745513) is 6-acetyl-2-(cyclopropylmethyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-acetyl-2-(cyclopropylmethyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-acetyl-2-(cyclopropylmethyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is CC(=O)N1CC(=O)N(c2ccccc2)CC12CCN(CC1CC1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-acetyl-2-(cyclopropylmethyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is XPSSCHZGVXVHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.C2HF3O2/c1-15(23)22-12-18(24)21(17-5-3-2-4-6-17)14-19(22)9-10-20(13-19)11-16-7-8-16;3-2(4,5)1(6)7/h2-6,16H,7-14H2,1H3;(H,6,7).
What are the key properties of 6-acetyl-2-(cyclopropylmethyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
6-acetyl-2-(cyclopropylmethyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 441.45 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-(cyclopropylmethyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).