2-methyl-6-phenyl-5-[4-[[4-[3-[4-(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 68753813

About 2-methyl-6-phenyl-5-[4-[[4-[3-[4-(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-[4-(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 68753813) 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-[4-(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 Name: 2-methyl-6-phenyl-5-[4-[[4-[3-[4-(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: 68753813
• Molecular Formula: C32H28F3N9
• Molecular Weight: 595.63 g/mol
• Exact Mass: 595.24
• IUPAC Name: 2-methyl-6-phenyl-5-[4-[[4-[3-[4-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: Cc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6cc(C(F)(F)F)ccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1
• InChI: InChI=1S/C32H28F3N9/c1-20-37-31-38-28(26(19-44(31)42-20)22-5-3-2-4-6-22)23-9-7-21(8-10-23)18-43-15-12-24(13-16-43)29-39-30(41-40-29)27-17-25(11-14-36-27)32(33,34)35/h2-11,14,17,19,24H,12-13,15-16,18H2,1H3,(H,39,40,41)
• InChIKey: NYHLUFKJUFABOP-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 100.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.63
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-phenyl-5-[4-[[4-[3-[4-(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-[4-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 68753813) is 2-methyl-6-phenyl-5-[4-[[4-[3-[4-(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-[4-(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-[4-(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(-c6cc(C(F)(F)F)ccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1.

What is the InChIKey of 2-methyl-6-phenyl-5-[4-[[4-[3-[4-(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 NYHLUFKJUFABOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N9/c1-20-37-31-38-28(26(19-44(31)42-20)22-5-3-2-4-6-22)23-9-7-21(8-10-23)18-43-15-12-24(13-16-43)29-39-30(41-40-29)27-17-25(11-14-36-27)32(33,34)35/h2-11,14,17,19,24H,12-13,15-16,18H2,1H3,(H,39,40,41).

What are the key properties of 2-methyl-6-phenyl-5-[4-[[4-[3-[4-(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-[4-(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-[4-(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 68753813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).