methyl 3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate

C25H20F3N3O2 — CID 118720407

IUPACmethyl 3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIInChI=1S/C25H20F3N3O2/c1-33-23(32)24(13-16-5-3-2-4-6-16)12-11-18-14-29-22-20(15-30-31(22)21(18)24)17-7-9-19(10-8-17)25(26,27)28/h2-10,14-15H,11-13H2,1H3
InChIKeyVCYFNULZYBZHRG-UHFFFAOYSA-N
MW451.45 g/mol
LogP5.01
Rot. Bonds4

About methyl 3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate

methyl 3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate (PubChem CID 118720407) has the molecular formula C25H20F3N3O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is methyl 3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
PubChem CID118720407
Molecular FormulaC25H20F3N3O2
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Namemethyl 3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIInChI=1S/C25H20F3N3O2/c1-33-23(32)24(13-16-5-3-2-4-6-16)12-11-18-14-29-22-20(15-30-31(22)21(18)24)17-7-9-19(10-8-17)25(26,27)28/h2-10,14-15H,11-13H2,1H3
InChIKeyVCYFNULZYBZHRG-UHFFFAOYSA-N
XLogP5.01
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
The IUPAC name of methyl 3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate (CID 118720407) is methyl 3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate.
What is the SMILES notation for methyl 3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
The canonical SMILES for methyl 3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate is COC(=O)C1(Cc2ccccc2)CCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21.
What is the InChIKey of methyl 3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
The InChIKey is VCYFNULZYBZHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O2/c1-33-23(32)24(13-16-5-3-2-4-6-16)12-11-18-14-29-22-20(15-30-31(22)21(18)24)17-7-9-19(10-8-17)25(26,27)28/h2-10,14-15H,11-13H2,1H3.
What are the key properties of methyl 3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
methyl 3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate has a molecular weight of 451.45 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate is sourced from PubChem (CID 118720407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).