methyl 3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]benzoate

C25H21F3N4O3 — CID 118969395

IUPACmethyl 3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c1
InChIInChI=1S/C25H21F3N4O3/c1-35-23(33)16-5-3-7-18(13-16)29-24(34)32-19-10-11-31(14-19)21-9-8-20(30-22(21)32)15-4-2-6-17(12-15)25(26,27)28/h2-9,12-13,19H,10-11,14H2,1H3,(H,29,34)/t19-/m0/s1
InChIKeyQVVMTFLCIARNBX-IBGZPJMESA-N
MW482.46 g/mol
LogP5.18
Rot. Bonds3

About methyl 3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]benzoate

methyl 3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]benzoate (PubChem CID 118969395) has the molecular formula C25H21F3N4O3 and a molecular weight of 482.46 g/mol. Its IUPAC name is methyl 3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]benzoate
PubChem CID118969395
Molecular FormulaC25H21F3N4O3
Molecular Weight482.46 g/mol
Exact Mass482.16
IUPAC Namemethyl 3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c1
InChIInChI=1S/C25H21F3N4O3/c1-35-23(33)16-5-3-7-18(13-16)29-24(34)32-19-10-11-31(14-19)21-9-8-20(30-22(21)32)15-4-2-6-17(12-15)25(26,27)28/h2-9,12-13,19H,10-11,14H2,1H3,(H,29,34)/t19-/m0/s1
InChIKeyQVVMTFLCIARNBX-IBGZPJMESA-N
XLogP5.18
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]benzoate (CID 118969395) is methyl 3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c1.
What is the InChIKey of methyl 3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]benzoate?
The InChIKey is QVVMTFLCIARNBX-IBGZPJMESA-N. The full InChI is InChI=1S/C25H21F3N4O3/c1-35-23(33)16-5-3-7-18(13-16)29-24(34)32-19-10-11-31(14-19)21-9-8-20(30-22(21)32)15-4-2-6-17(12-15)25(26,27)28/h2-9,12-13,19H,10-11,14H2,1H3,(H,29,34)/t19-/m0/s1.
What are the key properties of methyl 3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]benzoate?
methyl 3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]benzoate has a molecular weight of 482.46 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]benzoate is sourced from PubChem (CID 118969395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).