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

C31H29F3N4O2 — CID 118710922

IUPAC4-[[2-(4-methoxyphenyl)-1-methyl-6-phenyl-3-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine
SMILESCOc1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)n3nc(-c4ccccc4)c(CN4CCOCC4)c3n2C)cc1
InChIInChI=1S/C31H29F3N4O2/c1-36-28(22-10-14-25(39-2)15-11-22)29(23-8-12-24(13-9-23)31(32,33)34)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
InChIKeyUYQJRDUPAQZFMI-UHFFFAOYSA-N
MW546.59 g/mol
LogP6.53
Rot. Bonds6

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

4-[[2-(4-methoxyphenyl)-1-methyl-6-phenyl-3-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine (PubChem CID 118710922) has the molecular formula C31H29F3N4O2 and a molecular weight of 546.59 g/mol. Its IUPAC name is 4-[[2-(4-methoxyphenyl)-1-methyl-6-phenyl-3-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[2-(4-methoxyphenyl)-1-methyl-6-phenyl-3-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine
PubChem CID118710922
Molecular FormulaC31H29F3N4O2
Molecular Weight546.59 g/mol
Exact Mass546.22
IUPAC Name4-[[2-(4-methoxyphenyl)-1-methyl-6-phenyl-3-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine
SMILESCOc1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)n3nc(-c4ccccc4)c(CN4CCOCC4)c3n2C)cc1
InChIInChI=1S/C31H29F3N4O2/c1-36-28(22-10-14-25(39-2)15-11-22)29(23-8-12-24(13-9-23)31(32,33)34)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
InChIKeyUYQJRDUPAQZFMI-UHFFFAOYSA-N
XLogP6.53
TPSA43.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methoxyphenyl)-1-methyl-6-phenyl-3-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine?
The IUPAC name of 4-[[2-(4-methoxyphenyl)-1-methyl-6-phenyl-3-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine (CID 118710922) is 4-[[2-(4-methoxyphenyl)-1-methyl-6-phenyl-3-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine.
What is the SMILES notation for 4-[[2-(4-methoxyphenyl)-1-methyl-6-phenyl-3-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine?
The canonical SMILES for 4-[[2-(4-methoxyphenyl)-1-methyl-6-phenyl-3-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine is COc1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)n3nc(-c4ccccc4)c(CN4CCOCC4)c3n2C)cc1.
What is the InChIKey of 4-[[2-(4-methoxyphenyl)-1-methyl-6-phenyl-3-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine?
The InChIKey is UYQJRDUPAQZFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O2/c1-36-28(22-10-14-25(39-2)15-11-22)29(23-8-12-24(13-9-23)31(32,33)34)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-[[2-(4-methoxyphenyl)-1-methyl-6-phenyl-3-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine?
4-[[2-(4-methoxyphenyl)-1-methyl-6-phenyl-3-[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-[[2-(4-methoxyphenyl)-1-methyl-6-phenyl-3-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine is sourced from PubChem (CID 118710922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).