4-methyl-11-phenyl-12-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

C36H30F3N9 — CID 58034615

IUPAC4-methyl-11-phenyl-12-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccc(C(F)(F)F)cn7)n[nH]6)CC5)cc4)nc3n2n1
InChIInChI=1S/C36H30F3N9/c1-22-17-31-41-19-27-18-29(24-5-3-2-4-6-24)32(42-35(27)48(31)46-22)25-9-7-23(8-10-25)21-47-15-13-26(14-16-47)33-43-34(45-44-33)30-12-11-28(20-40-30)36(37,38)39/h2-12,17-20,26H,13-16,21H2,1H3,(H,43,44,45)
InChIKeyIJYCXEGCJLHPLG-UHFFFAOYSA-N
MW645.69 g/mol
LogP7.50
Rot. Bonds6

About 4-methyl-11-phenyl-12-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

4-methyl-11-phenyl-12-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (PubChem CID 58034615) has the molecular formula C36H30F3N9 and a molecular weight of 645.69 g/mol. Its IUPAC name is 4-methyl-11-phenyl-12-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.

Molecular Properties

Compound Name4-methyl-11-phenyl-12-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
PubChem CID58034615
Molecular FormulaC36H30F3N9
Molecular Weight645.69 g/mol
Exact Mass645.26
IUPAC Name4-methyl-11-phenyl-12-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccc(C(F)(F)F)cn7)n[nH]6)CC5)cc4)nc3n2n1
InChIInChI=1S/C36H30F3N9/c1-22-17-31-41-19-27-18-29(24-5-3-2-4-6-24)32(42-35(27)48(31)46-22)25-9-7-23(8-10-25)21-47-15-13-26(14-16-47)33-43-34(45-44-33)30-12-11-28(20-40-30)36(37,38)39/h2-12,17-20,26H,13-16,21H2,1H3,(H,43,44,45)
InChIKeyIJYCXEGCJLHPLG-UHFFFAOYSA-N
XLogP7.50
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.69
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-methyl-11-phenyl-12-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-11-phenyl-12-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The IUPAC name of 4-methyl-11-phenyl-12-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (CID 58034615) is 4-methyl-11-phenyl-12-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.
What is the SMILES notation for 4-methyl-11-phenyl-12-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The canonical SMILES for 4-methyl-11-phenyl-12-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccc(C(F)(F)F)cn7)n[nH]6)CC5)cc4)nc3n2n1.
What is the InChIKey of 4-methyl-11-phenyl-12-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The InChIKey is IJYCXEGCJLHPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F3N9/c1-22-17-31-41-19-27-18-29(24-5-3-2-4-6-24)32(42-35(27)48(31)46-22)25-9-7-23(8-10-25)21-47-15-13-26(14-16-47)33-43-34(45-44-33)30-12-11-28(20-40-30)36(37,38)39/h2-12,17-20,26H,13-16,21H2,1H3,(H,43,44,45).
What are the key properties of 4-methyl-11-phenyl-12-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
4-methyl-11-phenyl-12-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene has a molecular weight of 645.69 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-11-phenyl-12-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is sourced from PubChem (CID 58034615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).