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

C26H27F3N4O3 — CID 129047504

IUPACmethyl 4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2N([C@H](C)c2ccc(C(F)(F)F)cc2)CC3)cc1
InChIInChI=1S/C26H27F3N4O3/c1-15(18-5-7-20(8-6-18)25(35)36-4)30-23(34)22-16(2)31-33-14-13-32(24(22)33)17(3)19-9-11-21(12-10-19)26(27,28)29/h5-12,15,17H,13-14H2,1-4H3,(H,30,34)/t15-,17+/m0/s1
InChIKeyCCAZNKQVZUFFOA-DOTOQJQBSA-N
MW500.52 g/mol
LogP5.07
Rot. Bonds6

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

methyl 4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 129047504) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
PubChem CID129047504
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Namemethyl 4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2N([C@H](C)c2ccc(C(F)(F)F)cc2)CC3)cc1
InChIInChI=1S/C26H27F3N4O3/c1-15(18-5-7-20(8-6-18)25(35)36-4)30-23(34)22-16(2)31-33-14-13-32(24(22)33)17(3)19-9-11-21(12-10-19)26(27,28)29/h5-12,15,17H,13-14H2,1-4H3,(H,30,34)/t15-,17+/m0/s1
InChIKeyCCAZNKQVZUFFOA-DOTOQJQBSA-N
XLogP5.07
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-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-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 129047504) is methyl 4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2N([C@H](C)c2ccc(C(F)(F)F)cc2)CC3)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The InChIKey is CCAZNKQVZUFFOA-DOTOQJQBSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-15(18-5-7-20(8-6-18)25(35)36-4)30-23(34)22-16(2)31-33-14-13-32(24(22)33)17(3)19-9-11-21(12-10-19)26(27,28)29/h5-12,15,17H,13-14H2,1-4H3,(H,30,34)/t15-,17+/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 500.52 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 129047504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).