11-[[2-(4-chlorophenyl)phenyl]methyl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;2,2,2-trifluoroacetic acid

C26H23ClF3N3O4 — CID 67154978

IUPAC11-[[2-(4-chlorophenyl)phenyl]methyl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cnc2c(c1)CC1CN(Cc3ccccc3-c3ccc(Cl)cc3)CCN21
InChIInChI=1S/C24H22ClN3O2.C2HF3O2/c25-20-7-5-16(6-8-20)22-4-2-1-3-17(22)14-27-9-10-28-21(15-27)12-18-11-19(24(29)30)13-26-23(18)28;3-2(4,5)1(6)7/h1-8,11,13,21H,9-10,12,14-15H2,(H,29,30);(H,6,7)
InChIKeyLBJCZUVLNJKUEZ-UHFFFAOYSA-N
MW533.93 g/mol
LogP4.98
Rot. Bonds4

About 11-[[2-(4-chlorophenyl)phenyl]methyl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;2,2,2-trifluoroacetic acid

11-[[2-(4-chlorophenyl)phenyl]methyl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67154978) has the molecular formula C26H23ClF3N3O4 and a molecular weight of 533.93 g/mol. Its IUPAC name is 11-[[2-(4-chlorophenyl)phenyl]methyl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name11-[[2-(4-chlorophenyl)phenyl]methyl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67154978
Molecular FormulaC26H23ClF3N3O4
Molecular Weight533.93 g/mol
Exact Mass533.13
IUPAC Name11-[[2-(4-chlorophenyl)phenyl]methyl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cnc2c(c1)CC1CN(Cc3ccccc3-c3ccc(Cl)cc3)CCN21
InChIInChI=1S/C24H22ClN3O2.C2HF3O2/c25-20-7-5-16(6-8-20)22-4-2-1-3-17(22)14-27-9-10-28-21(15-27)12-18-11-19(24(29)30)13-26-23(18)28;3-2(4,5)1(6)7/h1-8,11,13,21H,9-10,12,14-15H2,(H,29,30);(H,6,7)
InChIKeyLBJCZUVLNJKUEZ-UHFFFAOYSA-N
XLogP4.98
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.93
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-[[2-(4-chlorophenyl)phenyl]methyl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[[2-(4-chlorophenyl)phenyl]methyl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 11-[[2-(4-chlorophenyl)phenyl]methyl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67154978) is 11-[[2-(4-chlorophenyl)phenyl]methyl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 11-[[2-(4-chlorophenyl)phenyl]methyl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 11-[[2-(4-chlorophenyl)phenyl]methyl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cnc2c(c1)CC1CN(Cc3ccccc3-c3ccc(Cl)cc3)CCN21.
What is the InChIKey of 11-[[2-(4-chlorophenyl)phenyl]methyl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LBJCZUVLNJKUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2.C2HF3O2/c25-20-7-5-16(6-8-20)22-4-2-1-3-17(22)14-27-9-10-28-21(15-27)12-18-11-19(24(29)30)13-26-23(18)28;3-2(4,5)1(6)7/h1-8,11,13,21H,9-10,12,14-15H2,(H,29,30);(H,6,7).
What are the key properties of 11-[[2-(4-chlorophenyl)phenyl]methyl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;2,2,2-trifluoroacetic acid?
11-[[2-(4-chlorophenyl)phenyl]methyl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 533.93 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[2-(4-chlorophenyl)phenyl]methyl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67154978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).