3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine

C32H27F3N8 — CID 25188953

About 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine

3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine (PubChem CID 25188953) has the molecular formula C32H27F3N8 and a molecular weight of 580.62 g/mol. Its IUPAC name is 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine.

Molecular Properties

• Compound Name: 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine
• PubChem CID: 25188953
• Molecular Formula: C32H27F3N8
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.23
• IUPAC Name: 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine
• SMILES: FC(F)(F)c1ccn2c(-c3ccccc3)c(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)nc2n1
• InChI: InChI=1S/C32H27F3N8/c33-32(34,35)26-15-19-43-28(23-6-2-1-3-7-23)27(38-31(43)37-26)22-11-9-21(10-12-22)20-42-17-13-24(14-18-42)29-39-30(41-40-29)25-8-4-5-16-36-25/h1-12,15-16,19,24H,13-14,17-18,20H2,(H,39,40,41)
• InChIKey: DTHPXXITKCBCNB-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine?

The IUPAC name of 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine (CID 25188953) is 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine.

What is the SMILES notation for 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine?

The canonical SMILES for 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine is FC(F)(F)c1ccn2c(-c3ccccc3)c(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)nc2n1.

What is the InChIKey of 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine?

The InChIKey is DTHPXXITKCBCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N8/c33-32(34,35)26-15-19-43-28(23-6-2-1-3-7-23)27(38-31(43)37-26)22-11-9-21(10-12-22)20-42-17-13-24(14-18-42)29-39-30(41-40-29)25-8-4-5-16-36-25/h1-12,15-16,19,24H,13-14,17-18,20H2,(H,39,40,41).

What are the key properties of 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine?

3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine has a molecular weight of 580.62 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 25188953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).