(5S,8S)-1-[(4-methoxyphenyl)methyl]-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetic acid

C23H22F3N3O7 — CID 59052409

IUPAC(5S,8S)-1-[(4-methoxyphenyl)methyl]-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2C(=O)N(c3ccccc3)C(=O)[C@]23CN[C@H](C(=O)O)C3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3O5.C2HF3O2/c1-29-16-9-7-14(8-10-16)12-23-20(28)24(15-5-3-2-4-6-15)19(27)21(23)11-17(18(25)26)22-13-21;3-2(4,5)1(6)7/h2-10,17,22H,11-13H2,1H3,(H,25,26);(H,6,7)/t17-,21-;/m0./s1
InChIKeyDLJGKTGSPSRDJE-PVMVIUQGSA-N
MW509.44 g/mol
LogP2.48
Rot. Bonds5

About (5S,8S)-1-[(4-methoxyphenyl)methyl]-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetic acid

(5S,8S)-1-[(4-methoxyphenyl)methyl]-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 59052409) has the molecular formula C23H22F3N3O7 and a molecular weight of 509.44 g/mol. Its IUPAC name is (5S,8S)-1-[(4-methoxyphenyl)methyl]-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S,8S)-1-[(4-methoxyphenyl)methyl]-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID59052409
Molecular FormulaC23H22F3N3O7
Molecular Weight509.44 g/mol
Exact Mass509.14
IUPAC Name(5S,8S)-1-[(4-methoxyphenyl)methyl]-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2C(=O)N(c3ccccc3)C(=O)[C@]23CN[C@H](C(=O)O)C3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3O5.C2HF3O2/c1-29-16-9-7-14(8-10-16)12-23-20(28)24(15-5-3-2-4-6-15)19(27)21(23)11-17(18(25)26)22-13-21;3-2(4,5)1(6)7/h2-10,17,22H,11-13H2,1H3,(H,25,26);(H,6,7)/t17-,21-;/m0./s1
InChIKeyDLJGKTGSPSRDJE-PVMVIUQGSA-N
XLogP2.48
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-1-[(4-methoxyphenyl)methyl]-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S,8S)-1-[(4-methoxyphenyl)methyl]-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetic acid (CID 59052409) is (5S,8S)-1-[(4-methoxyphenyl)methyl]-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S,8S)-1-[(4-methoxyphenyl)methyl]-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S,8S)-1-[(4-methoxyphenyl)methyl]-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetic acid is COc1ccc(CN2C(=O)N(c3ccccc3)C(=O)[C@]23CN[C@H](C(=O)O)C3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (5S,8S)-1-[(4-methoxyphenyl)methyl]-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DLJGKTGSPSRDJE-PVMVIUQGSA-N. The full InChI is InChI=1S/C21H21N3O5.C2HF3O2/c1-29-16-9-7-14(8-10-16)12-23-20(28)24(15-5-3-2-4-6-15)19(27)21(23)11-17(18(25)26)22-13-21;3-2(4,5)1(6)7/h2-10,17,22H,11-13H2,1H3,(H,25,26);(H,6,7)/t17-,21-;/m0./s1.
What are the key properties of (5S,8S)-1-[(4-methoxyphenyl)methyl]-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetic acid?
(5S,8S)-1-[(4-methoxyphenyl)methyl]-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 509.44 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-1-[(4-methoxyphenyl)methyl]-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 59052409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).