4-[[3-(4-methoxyphenyl)-1-methyl-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine

C31H29F3N4O2 — CID 118710930

About 4-[[3-(4-methoxyphenyl)-1-methyl-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine

4-[[3-(4-methoxyphenyl)-1-methyl-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine (PubChem CID 118710930) has the molecular formula C31H29F3N4O2 and a molecular weight of 546.59 g/mol. Its IUPAC name is 4-[[3-(4-methoxyphenyl)-1-methyl-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine.

Molecular Properties

• Compound Name: 4-[[3-(4-methoxyphenyl)-1-methyl-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine
• PubChem CID: 118710930
• Molecular Formula: C31H29F3N4O2
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.22
• IUPAC Name: 4-[[3-(4-methoxyphenyl)-1-methyl-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine
• SMILES: COc1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)n(C)c3c(CN4CCOCC4)c(-c4ccccc4)nn23)cc1
• InChI: InChI=1S/C31H29F3N4O2/c1-36-28(22-8-12-24(13-9-22)31(32,33)34)29(23-10-14-25(39-2)15-11-23)38-30(36)26(20-37-16-18-40-19-17-37)27(35-38)21-6-4-3-5-7-21/h3-15H,16-20H2,1-2H3
• InChIKey: GXGVSVSPKHUORP-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 43.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-methoxyphenyl)-1-methyl-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine?

The IUPAC name of 4-[[3-(4-methoxyphenyl)-1-methyl-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine (CID 118710930) is 4-[[3-(4-methoxyphenyl)-1-methyl-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine.

What is the SMILES notation for 4-[[3-(4-methoxyphenyl)-1-methyl-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine?

The canonical SMILES for 4-[[3-(4-methoxyphenyl)-1-methyl-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine is COc1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)n(C)c3c(CN4CCOCC4)c(-c4ccccc4)nn23)cc1.

What is the InChIKey of 4-[[3-(4-methoxyphenyl)-1-methyl-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine?

The InChIKey is GXGVSVSPKHUORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O2/c1-36-28(22-8-12-24(13-9-22)31(32,33)34)29(23-10-14-25(39-2)15-11-23)38-30(36)26(20-37-16-18-40-19-17-37)27(35-38)21-6-4-3-5-7-21/h3-15H,16-20H2,1-2H3.

What are the key properties of 4-[[3-(4-methoxyphenyl)-1-methyl-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine?

4-[[3-(4-methoxyphenyl)-1-methyl-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine has a molecular weight of 546.59 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(4-methoxyphenyl)-1-methyl-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine is sourced from PubChem (CID 118710930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).