4-[(4-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid

C26H27F3N4O5 — CID 155836547

IUPAC4-[(4-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CC3Cn4c(nn(Cc5ccc(C)cc5)c(=O)c4=O)C3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N4O3.C2HF3O2/c1-16-3-5-18(6-4-16)12-28-24(30)23(29)27-14-19-13-26(15-21(19)22(27)25-28)11-17-7-9-20(31-2)10-8-17;3-2(4,5)1(6)7/h3-10,19,21H,11-15H2,1-2H3;(H,6,7)
InChIKeyCDNOUQQMHYYJBM-UHFFFAOYSA-N
MW532.52 g/mol
LogP2.63
Rot. Bonds5

About 4-[(4-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid

4-[(4-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid (PubChem CID 155836547) has the molecular formula C26H27F3N4O5 and a molecular weight of 532.52 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid
PubChem CID155836547
Molecular FormulaC26H27F3N4O5
Molecular Weight532.52 g/mol
Exact Mass532.19
IUPAC Name4-[(4-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CC3Cn4c(nn(Cc5ccc(C)cc5)c(=O)c4=O)C3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N4O3.C2HF3O2/c1-16-3-5-18(6-4-16)12-28-24(30)23(29)27-14-19-13-26(15-21(19)22(27)25-28)11-17-7-9-20(31-2)10-8-17;3-2(4,5)1(6)7/h3-10,19,21H,11-15H2,1-2H3;(H,6,7)
InChIKeyCDNOUQQMHYYJBM-UHFFFAOYSA-N
XLogP2.63
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.52
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

11-[(4-methylphenyl)methyl]-4-propan-2-yl-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid
CID 155861005
11-[(4-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione
CID 131670371
5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155854267
11-(cyclobutylmethyl)-4-[(3-fluorophenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid
CID 155828031
5-[(4-fluorophenyl)methyl]-12-(4-methoxyphenyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid
CID 155860231
8-methyl-2-[(4-methylphenyl)methyl]-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid
CID 155840018
2-[(4-methoxyphenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
CID 155865514
(3aR,4R,6aS)-3'-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid
CID 155853141
lithium;(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid;hydroxide
CID 159533322
2-[(3aR,7S,7aS)-2-[(4-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155836827
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155846227

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid (CID 155836547) is 4-[(4-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid is COc1ccc(CN2CC3Cn4c(nn(Cc5ccc(C)cc5)c(=O)c4=O)C3C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid?
The InChIKey is CDNOUQQMHYYJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3.C2HF3O2/c1-16-3-5-18(6-4-16)12-28-24(30)23(29)27-14-19-13-26(15-21(19)22(27)25-28)11-17-7-9-20(31-2)10-8-17;3-2(4,5)1(6)7/h3-10,19,21H,11-15H2,1-2H3;(H,6,7).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid?
4-[(4-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid has a molecular weight of 532.52 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).