2-[4-(2,3-dihydro-1-benzofuran-6-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone

C37H40F6N4O3 — CID 172998891

IUPAC2-[4-(2,3-dihydro-1-benzofuran-6-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone
SMILESCC=Cc1cc(C(OCc2ccccc2)(C(F)(F)F)C(F)(F)F)ccc1N1CCN(C(=O)CN2CNC(C)(c3ccc4c(c3)OCC4)C2)CC1
InChIInChI=1S/C37H40F6N4O3/c1-3-7-28-20-30(35(36(38,39)40,37(41,42)43)50-23-26-8-5-4-6-9-26)12-13-31(28)46-15-17-47(18-16-46)33(48)22-45-24-34(2,44-25-45)29-11-10-27-14-19-49-32(27)21-29/h3-13,20-21,44H,14-19,22-25H2,1-2H3
InChIKeyNFXUOAKUGRSHDI-UHFFFAOYSA-N
MW702.74 g/mol
LogP6.62
Rot. Bonds9

About 2-[4-(2,3-dihydro-1-benzofuran-6-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone

2-[4-(2,3-dihydro-1-benzofuran-6-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone (PubChem CID 172998891) has the molecular formula C37H40F6N4O3 and a molecular weight of 702.74 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1-benzofuran-6-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1-benzofuran-6-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone
PubChem CID172998891
Molecular FormulaC37H40F6N4O3
Molecular Weight702.74 g/mol
Exact Mass702.30
IUPAC Name2-[4-(2,3-dihydro-1-benzofuran-6-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone
SMILESCC=Cc1cc(C(OCc2ccccc2)(C(F)(F)F)C(F)(F)F)ccc1N1CCN(C(=O)CN2CNC(C)(c3ccc4c(c3)OCC4)C2)CC1
InChIInChI=1S/C37H40F6N4O3/c1-3-7-28-20-30(35(36(38,39)40,37(41,42)43)50-23-26-8-5-4-6-9-26)12-13-31(28)46-15-17-47(18-16-46)33(48)22-45-24-34(2,44-25-45)29-11-10-27-14-19-49-32(27)21-29/h3-13,20-21,44H,14-19,22-25H2,1-2H3
InChIKeyNFXUOAKUGRSHDI-UHFFFAOYSA-N
XLogP6.62
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.74
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(2,3-dihydro-1-benzofuran-6-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1-benzofuran-6-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(2,3-dihydro-1-benzofuran-6-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone (CID 172998891) is 2-[4-(2,3-dihydro-1-benzofuran-6-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(2,3-dihydro-1-benzofuran-6-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(2,3-dihydro-1-benzofuran-6-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone is CC=Cc1cc(C(OCc2ccccc2)(C(F)(F)F)C(F)(F)F)ccc1N1CCN(C(=O)CN2CNC(C)(c3ccc4c(c3)OCC4)C2)CC1.
What is the InChIKey of 2-[4-(2,3-dihydro-1-benzofuran-6-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone?
The InChIKey is NFXUOAKUGRSHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F6N4O3/c1-3-7-28-20-30(35(36(38,39)40,37(41,42)43)50-23-26-8-5-4-6-9-26)12-13-31(28)46-15-17-47(18-16-46)33(48)22-45-24-34(2,44-25-45)29-11-10-27-14-19-49-32(27)21-29/h3-13,20-21,44H,14-19,22-25H2,1-2H3.
What are the key properties of 2-[4-(2,3-dihydro-1-benzofuran-6-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone?
2-[4-(2,3-dihydro-1-benzofuran-6-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone has a molecular weight of 702.74 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1-benzofuran-6-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 172998891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).