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

C26H22F3N3O2 — CID 118720405

IUPACethyl (3R)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)CCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIInChI=1S/C26H22F3N3O2/c1-2-34-24(33)25(14-17-6-4-3-5-7-17)13-12-19-15-30-23-21(16-31-32(23)22(19)25)18-8-10-20(11-9-18)26(27,28)29/h3-11,15-16H,2,12-14H2,1H3/t25-/m1/s1
InChIKeyQGPDNTVBBFWXKO-RUZDIDTESA-N
MW465.48 g/mol
LogP5.40
Rot. Bonds5

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

ethyl (3R)-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 118720405) has the molecular formula C26H22F3N3O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is ethyl (3R)-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 Nameethyl (3R)-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 CID118720405
Molecular FormulaC26H22F3N3O2
Molecular Weight465.48 g/mol
Exact Mass465.17
IUPAC Nameethyl (3R)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)CCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIInChI=1S/C26H22F3N3O2/c1-2-34-24(33)25(14-17-6-4-3-5-7-17)13-12-19-15-30-23-21(16-31-32(23)22(19)25)18-8-10-20(11-9-18)26(27,28)29/h3-11,15-16H,2,12-14H2,1H3/t25-/m1/s1
InChIKeyQGPDNTVBBFWXKO-RUZDIDTESA-N
XLogP5.40
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-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 ethyl (3R)-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 118720405) is ethyl (3R)-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 ethyl (3R)-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 ethyl (3R)-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 CCOC(=O)[C@@]1(Cc2ccccc2)CCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21.
What is the InChIKey of ethyl (3R)-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 QGPDNTVBBFWXKO-RUZDIDTESA-N. The full InChI is InChI=1S/C26H22F3N3O2/c1-2-34-24(33)25(14-17-6-4-3-5-7-17)13-12-19-15-30-23-21(16-31-32(23)22(19)25)18-8-10-20(11-9-18)26(27,28)29/h3-11,15-16H,2,12-14H2,1H3/t25-/m1/s1.
What are the key properties of ethyl (3R)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
ethyl (3R)-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 465.48 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-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 118720405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).