methyl 5-[4-cyano-2-[(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate

C30H29F5N6O5 — CID 90217854

About methyl 5-[4-cyano-2-[(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate

methyl 5-[4-cyano-2-[(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate (PubChem CID 90217854) has the molecular formula C30H29F5N6O5 and a molecular weight of 648.59 g/mol. Its IUPAC name is methyl 5-[4-cyano-2-[(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate.

Molecular Properties

• Compound Name: methyl 5-[4-cyano-2-[(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate
• PubChem CID: 90217854
• Molecular Formula: C30H29F5N6O5
• Molecular Weight: 648.59 g/mol
• Exact Mass: 648.21
• IUPAC Name: methyl 5-[4-cyano-2-[(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1C[N+]1(C)CCC(F)(F)CC1.O=C[O-]
• InChI: InChI=1S/C29H27F5N6O3.CH2O2/c1-17-23(25(41)43-3)24(22-8-7-18(15-35)13-19(22)16-40(2)11-9-28(30,31)10-12-40)39-26(36-37-27(39)42)38(17)21-6-4-5-20(14-21)29(32,33)34;2-1-3/h4-8,13-14,24H,9-12,16H2,1-3H3;1H,(H,2,3)
• InChIKey: ZFNQMEVOWZTVAA-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 144.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.59
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-cyano-2-[(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate?

The IUPAC name of methyl 5-[4-cyano-2-[(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate (CID 90217854) is methyl 5-[4-cyano-2-[(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate.

What is the SMILES notation for methyl 5-[4-cyano-2-[(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate?

The canonical SMILES for methyl 5-[4-cyano-2-[(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1C[N+]1(C)CCC(F)(F)CC1.O=C[O-].

What is the InChIKey of methyl 5-[4-cyano-2-[(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate?

The InChIKey is ZFNQMEVOWZTVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N6O3.CH2O2/c1-17-23(25(41)43-3)24(22-8-7-18(15-35)13-19(22)16-40(2)11-9-28(30,31)10-12-40)39-26(36-37-27(39)42)38(17)21-6-4-5-20(14-21)29(32,33)34;2-1-3/h4-8,13-14,24H,9-12,16H2,1-3H3;1H,(H,2,3).

What are the key properties of methyl 5-[4-cyano-2-[(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate?

methyl 5-[4-cyano-2-[(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate has a molecular weight of 648.59 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-cyano-2-[(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate is sourced from PubChem (CID 90217854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).