2-[[4-[2-(111C)methoxy-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C22H24F3N5O — CID 159730168

IUPAC2-[[4-[2-(111C)methoxy-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILES[11CH3]Oc1cc(C(F)(F)F)ccc1N1CCN(Cc2nc3nccc4c3n2CCC4)CC1
InChIInChI=1S/C22H24F3N5O/c1-31-18-13-16(22(23,24)25)4-5-17(18)29-11-9-28(10-12-29)14-19-27-21-20-15(6-7-26-21)3-2-8-30(19)20/h4-7,13H,2-3,8-12,14H2,1H3/i1-1
InChIKeyUDDMGASPEUVWRZ-BJUDXGSMSA-N
MW430.46 g/mol
LogP3.73
Rot. Bonds4

About 2-[[4-[2-(111C)methoxy-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

2-[[4-[2-(111C)methoxy-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 159730168) has the molecular formula C22H24F3N5O and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-[[4-[2-(111C)methoxy-4-(trifluoromethyl)phenyl]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-[2-(111C)methoxy-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID159730168
Molecular FormulaC22H24F3N5O
Molecular Weight430.46 g/mol
Exact Mass430.20
IUPAC Name2-[[4-[2-(111C)methoxy-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILES[11CH3]Oc1cc(C(F)(F)F)ccc1N1CCN(Cc2nc3nccc4c3n2CCC4)CC1
InChIInChI=1S/C22H24F3N5O/c1-31-18-13-16(22(23,24)25)4-5-17(18)29-11-9-28(10-12-29)14-19-27-21-20-15(6-7-26-21)3-2-8-30(19)20/h4-7,13H,2-3,8-12,14H2,1H3/i1-1
InChIKeyUDDMGASPEUVWRZ-BJUDXGSMSA-N
XLogP3.73
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[2-(111C)methoxy-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(111C)methoxy-4-(trifluoromethyl)phenyl]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-[2-(111C)methoxy-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 159730168) is 2-[[4-[2-(111C)methoxy-4-(trifluoromethyl)phenyl]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-[2-(111C)methoxy-4-(trifluoromethyl)phenyl]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-[2-(111C)methoxy-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is [11CH3]Oc1cc(C(F)(F)F)ccc1N1CCN(Cc2nc3nccc4c3n2CCC4)CC1.
What is the InChIKey of 2-[[4-[2-(111C)methoxy-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is UDDMGASPEUVWRZ-BJUDXGSMSA-N. The full InChI is InChI=1S/C22H24F3N5O/c1-31-18-13-16(22(23,24)25)4-5-17(18)29-11-9-28(10-12-29)14-19-27-21-20-15(6-7-26-21)3-2-8-30(19)20/h4-7,13H,2-3,8-12,14H2,1H3/i1-1.
What are the key properties of 2-[[4-[2-(111C)methoxy-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
2-[[4-[2-(111C)methoxy-4-(trifluoromethyl)phenyl]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 430.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(111C)methoxy-4-(trifluoromethyl)phenyl]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 159730168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).