methyl 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate

C33H30F6N4O4 — CID 129047545

IUPACmethyl 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2cccc(C(F)(F)F)c2)CC3COCc2ccccc2)cc1
InChIInChI=1S/C33H30F6N4O4/c1-20(23-11-13-24(14-12-23)31(45)46-2)40-29(44)27-28(33(37,38)39)41-43-26(19-47-18-21-7-4-3-5-8-21)17-42(30(27)43)16-22-9-6-10-25(15-22)32(34,35)36/h3-15,20,26H,16-19H2,1-2H3,(H,40,44)
InChIKeyCNGQMLUBVOTFPM-UHFFFAOYSA-N
MW660.62 g/mol
LogP6.98
Rot. Bonds10

About methyl 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate

methyl 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 129047545) has the molecular formula C33H30F6N4O4 and a molecular weight of 660.62 g/mol. Its IUPAC name is methyl 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
PubChem CID129047545
Molecular FormulaC33H30F6N4O4
Molecular Weight660.62 g/mol
Exact Mass660.22
IUPAC Namemethyl 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2cccc(C(F)(F)F)c2)CC3COCc2ccccc2)cc1
InChIInChI=1S/C33H30F6N4O4/c1-20(23-11-13-24(14-12-23)31(45)46-2)40-29(44)27-28(33(37,38)39)41-43-26(19-47-18-21-7-4-3-5-8-21)17-42(30(27)43)16-22-9-6-10-25(15-22)32(34,35)36/h3-15,20,26H,16-19H2,1-2H3,(H,40,44)
InChIKeyCNGQMLUBVOTFPM-UHFFFAOYSA-N
XLogP6.98
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.62
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 129047545) is methyl 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc(C(C)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2cccc(C(F)(F)F)c2)CC3COCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The InChIKey is CNGQMLUBVOTFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F6N4O4/c1-20(23-11-13-24(14-12-23)31(45)46-2)40-29(44)27-28(33(37,38)39)41-43-26(19-47-18-21-7-4-3-5-8-21)17-42(30(27)43)16-22-9-6-10-25(15-22)32(34,35)36/h3-15,20,26H,16-19H2,1-2H3,(H,40,44).
What are the key properties of methyl 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
methyl 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 660.62 g/mol, XLogP of 6.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 129047545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).