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

C25H19F4N3O2 — CID 118720408

IUPACmethyl (3R)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2cccc(F)c2)CCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIInChI=1S/C25H19F4N3O2/c1-34-23(33)24(12-15-3-2-4-19(26)11-15)10-9-17-13-30-22-20(14-31-32(22)21(17)24)16-5-7-18(8-6-16)25(27,28)29/h2-8,11,13-14H,9-10,12H2,1H3/t24-/m1/s1
InChIKeyICKZZHZSLWRRAL-XMMPIXPASA-N
MW469.44 g/mol
LogP5.15
Rot. Bonds4

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

methyl (3R)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate (PubChem CID 118720408) has the molecular formula C25H19F4N3O2 and a molecular weight of 469.44 g/mol. Its IUPAC name is methyl (3R)-3-[(3-fluorophenyl)methyl]-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 (3R)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
PubChem CID118720408
Molecular FormulaC25H19F4N3O2
Molecular Weight469.44 g/mol
Exact Mass469.14
IUPAC Namemethyl (3R)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2cccc(F)c2)CCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIInChI=1S/C25H19F4N3O2/c1-34-23(33)24(12-15-3-2-4-19(26)11-15)10-9-17-13-30-22-20(14-31-32(22)21(17)24)16-5-7-18(8-6-16)25(27,28)29/h2-8,11,13-14H,9-10,12H2,1H3/t24-/m1/s1
InChIKeyICKZZHZSLWRRAL-XMMPIXPASA-N
XLogP5.15
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.44
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3R)-3-[(3-fluorophenyl)methyl]-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 methyl (3R)-3-[(3-fluorophenyl)methyl]-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 (3R)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate (CID 118720408) is methyl (3R)-3-[(3-fluorophenyl)methyl]-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 (3R)-3-[(3-fluorophenyl)methyl]-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 (3R)-3-[(3-fluorophenyl)methyl]-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)[C@@]1(Cc2cccc(F)c2)CCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21.
What is the InChIKey of methyl (3R)-3-[(3-fluorophenyl)methyl]-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 ICKZZHZSLWRRAL-XMMPIXPASA-N. The full InChI is InChI=1S/C25H19F4N3O2/c1-34-23(33)24(12-15-3-2-4-19(26)11-15)10-9-17-13-30-22-20(14-31-32(22)21(17)24)16-5-7-18(8-6-16)25(27,28)29/h2-8,11,13-14H,9-10,12H2,1H3/t24-/m1/s1.
What are the key properties of methyl (3R)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
methyl (3R)-3-[(3-fluorophenyl)methyl]-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 469.44 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(3-fluorophenyl)methyl]-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 118720408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).