2-methyl-6-phenyl-5-[4-[[4-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C32H28F3N9 — CID 68752733

IUPAC2-methyl-6-phenyl-5-[4-[[4-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6cccc(C(F)(F)F)n6)n[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C32H28F3N9/c1-20-36-31-38-28(25(19-44(31)42-20)22-6-3-2-4-7-22)23-12-10-21(11-13-23)18-43-16-14-24(15-17-43)29-39-30(41-40-29)26-8-5-9-27(37-26)32(33,34)35/h2-13,19,24H,14-18H2,1H3,(H,39,40,41)
InChIKeyCAQUQIDYEZKATD-UHFFFAOYSA-N
MW595.63 g/mol
LogP6.35
Rot. Bonds6

About 2-methyl-6-phenyl-5-[4-[[4-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

2-methyl-6-phenyl-5-[4-[[4-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 68752733) has the molecular formula C32H28F3N9 and a molecular weight of 595.63 g/mol. Its IUPAC name is 2-methyl-6-phenyl-5-[4-[[4-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-methyl-6-phenyl-5-[4-[[4-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID68752733
Molecular FormulaC32H28F3N9
Molecular Weight595.63 g/mol
Exact Mass595.24
IUPAC Name2-methyl-6-phenyl-5-[4-[[4-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6cccc(C(F)(F)F)n6)n[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C32H28F3N9/c1-20-36-31-38-28(25(19-44(31)42-20)22-6-3-2-4-7-22)23-12-10-21(11-13-23)18-43-16-14-24(15-17-43)29-39-30(41-40-29)26-8-5-9-27(37-26)32(33,34)35/h2-13,19,24H,14-18H2,1H3,(H,39,40,41)
InChIKeyCAQUQIDYEZKATD-UHFFFAOYSA-N
XLogP6.35
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.63
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-methyl-6-phenyl-5-[4-[[4-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-phenyl-5-[4-[[4-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-methyl-6-phenyl-5-[4-[[4-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 68752733) is 2-methyl-6-phenyl-5-[4-[[4-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-methyl-6-phenyl-5-[4-[[4-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-methyl-6-phenyl-5-[4-[[4-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6cccc(C(F)(F)F)n6)n[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1.
What is the InChIKey of 2-methyl-6-phenyl-5-[4-[[4-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is CAQUQIDYEZKATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N9/c1-20-36-31-38-28(25(19-44(31)42-20)22-6-3-2-4-7-22)23-12-10-21(11-13-23)18-43-16-14-24(15-17-43)29-39-30(41-40-29)26-8-5-9-27(37-26)32(33,34)35/h2-13,19,24H,14-18H2,1H3,(H,39,40,41).
What are the key properties of 2-methyl-6-phenyl-5-[4-[[4-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
2-methyl-6-phenyl-5-[4-[[4-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 595.63 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-phenyl-5-[4-[[4-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 68752733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).