2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C21H23F3N6O — CID 156817943

IUPAC2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCOc1cc(C(F)(F)F)cnc1N1CCN(Cc2nc3nccc4c3n2CCC4)CC1
InChIInChI=1S/C21H23F3N6O/c1-31-16-11-15(21(22,23)24)12-26-20(16)29-9-7-28(8-10-29)13-17-27-19-18-14(4-5-25-19)3-2-6-30(17)18/h4-5,11-12H,2-3,6-10,13H2,1H3
InChIKeyVLKJMBXKCZDVBN-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.12
Rot. Bonds4

About 2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 156817943) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is 2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID156817943
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC Name2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCOc1cc(C(F)(F)F)cnc1N1CCN(Cc2nc3nccc4c3n2CCC4)CC1
InChIInChI=1S/C21H23F3N6O/c1-31-16-11-15(21(22,23)24)12-26-20(16)29-9-7-28(8-10-29)13-17-27-19-18-14(4-5-25-19)3-2-6-30(17)18/h4-5,11-12H,2-3,6-10,13H2,1H3
InChIKeyVLKJMBXKCZDVBN-UHFFFAOYSA-N
XLogP3.12
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 156817943) is 2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is COc1cc(C(F)(F)F)cnc1N1CCN(Cc2nc3nccc4c3n2CCC4)CC1.
What is the InChIKey of 2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is VLKJMBXKCZDVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-31-16-11-15(21(22,23)24)12-26-20(16)29-9-7-28(8-10-29)13-17-27-19-18-14(4-5-25-19)3-2-6-30(17)18/h4-5,11-12H,2-3,6-10,13H2,1H3.
What are the key properties of 2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 432.45 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 156817943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).