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

C25H25F4N3O3 — CID 155860231

IUPAC5-[(4-fluorophenyl)methyl]-12-(4-methoxyphenyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cnc3n2CC2CN(Cc4ccc(F)cc4)CC2C3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24FN3O.C2HF3O2/c1-28-21-8-4-17(5-9-21)22-11-25-23-10-18-13-26(14-19(18)15-27(22)23)12-16-2-6-20(24)7-3-16;3-2(4,5)1(6)7/h2-9,11,18-19H,10,12-15H2,1H3;(H,6,7)
InChIKeySYOUTHZUNWIRFQ-UHFFFAOYSA-N
MW491.49 g/mol
LogP4.64
Rot. Bonds4

About 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

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 (PubChem CID 155860231) has the molecular formula C25H25F4N3O3 and a molecular weight of 491.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-12-(4-methoxyphenyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid
PubChem CID155860231
Molecular FormulaC25H25F4N3O3
Molecular Weight491.49 g/mol
Exact Mass491.18
IUPAC Name5-[(4-fluorophenyl)methyl]-12-(4-methoxyphenyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cnc3n2CC2CN(Cc4ccc(F)cc4)CC2C3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24FN3O.C2HF3O2/c1-28-21-8-4-17(5-9-21)22-11-25-23-10-18-13-26(14-19(18)15-27(22)23)12-16-2-6-20(24)7-3-16;3-2(4,5)1(6)7/h2-9,11,18-19H,10,12-15H2,1H3;(H,6,7)
InChIKeySYOUTHZUNWIRFQ-UHFFFAOYSA-N
XLogP4.64
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

12-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene
CID 131673130
5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155854267
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
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155824655
N-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155844554
1'-(furan-3-ylmethyl)-3-(4-methoxyphenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 171695678
1'-[(4-methoxyphenyl)methyl]-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155825571
5-[(4-chlorophenyl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155848016
3-(4-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
CID 155847974
2-[[3-(4-methoxyphenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 171692594
2-[[3-(4-methoxyphenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155825136
8-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155862026

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2cnc3n2CC2CN(Cc4ccc(F)cc4)CC2C3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is SYOUTHZUNWIRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O.C2HF3O2/c1-28-21-8-4-17(5-9-21)22-11-25-23-10-18-13-26(14-19(18)15-27(22)23)12-16-2-6-20(24)7-3-16;3-2(4,5)1(6)7/h2-9,11,18-19H,10,12-15H2,1H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 491.49 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155860231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).