2-[1-[2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethyl acetate

C28H29F3N4O6 — CID 71187156

IUPAC2-[1-[2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethyl acetate
SMILESCC(=O)OCCc1c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C28H29F3N4O6/c1-17-21(11-12-39-18(2)36)26(28(29,30)31)33-35(17)15-25(37)32-22(13-19-7-5-4-6-8-19)27(38)34(3)20-9-10-23-24(14-20)41-16-40-23/h4-10,14,22H,11-13,15-16H2,1-3H3,(H,32,37)/t22-/m0/s1
InChIKeyLSAOJGMDDJMQFE-QFIPXVFZSA-N
MW574.56 g/mol
LogP3.44
Rot. Bonds10

About 2-[1-[2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethyl acetate

2-[1-[2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethyl acetate (PubChem CID 71187156) has the molecular formula C28H29F3N4O6 and a molecular weight of 574.56 g/mol. Its IUPAC name is 2-[1-[2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethyl acetate.

Molecular Properties

Compound Name2-[1-[2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethyl acetate
PubChem CID71187156
Molecular FormulaC28H29F3N4O6
Molecular Weight574.56 g/mol
Exact Mass574.20
IUPAC Name2-[1-[2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethyl acetate
SMILESCC(=O)OCCc1c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C28H29F3N4O6/c1-17-21(11-12-39-18(2)36)26(28(29,30)31)33-35(17)15-25(37)32-22(13-19-7-5-4-6-8-19)27(38)34(3)20-9-10-23-24(14-20)41-16-40-23/h4-10,14,22H,11-13,15-16H2,1-3H3,(H,32,37)/t22-/m0/s1
InChIKeyLSAOJGMDDJMQFE-QFIPXVFZSA-N
XLogP3.44
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.56
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethyl acetate?
The IUPAC name of 2-[1-[2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethyl acetate (CID 71187156) is 2-[1-[2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethyl acetate.
What is the SMILES notation for 2-[1-[2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethyl acetate?
The canonical SMILES for 2-[1-[2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethyl acetate is CC(=O)OCCc1c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc3c(c2)OCO3)c1C.
What is the InChIKey of 2-[1-[2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethyl acetate?
The InChIKey is LSAOJGMDDJMQFE-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29F3N4O6/c1-17-21(11-12-39-18(2)36)26(28(29,30)31)33-35(17)15-25(37)32-22(13-19-7-5-4-6-8-19)27(38)34(3)20-9-10-23-24(14-20)41-16-40-23/h4-10,14,22H,11-13,15-16H2,1-3H3,(H,32,37)/t22-/m0/s1.
What are the key properties of 2-[1-[2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethyl acetate?
2-[1-[2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethyl acetate has a molecular weight of 574.56 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethyl acetate is sourced from PubChem (CID 71187156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).