2-[(5R)-5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-4H-imidazol-3-yl]-1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone

C32H36F6N4O3 — CID 154163535

IUPAC2-[(5R)-5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-4H-imidazol-3-yl]-1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCC=Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1C[C@H](C)N(C(=O)CN2C=N[C@](C)(c3ccc4c(c3)CCO4)C2)CC1C
InChIInChI=1S/C32H36F6N4O3/c1-5-6-22-13-25(30(44,31(33,34)35)32(36,37)38)7-9-26(22)41-15-21(3)42(16-20(41)2)28(43)17-40-18-29(4,39-19-40)24-8-10-27-23(14-24)11-12-45-27/h5-10,13-14,19-21,44H,11-12,15-18H2,1-4H3/t20?,21-,29-/m0/s1
InChIKeyFROVIEKBSRRGIS-IFTDKICYSA-N
MW638.65 g/mol
LogP5.65
Rot. Bonds6

About 2-[(5R)-5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-4H-imidazol-3-yl]-1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone

2-[(5R)-5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-4H-imidazol-3-yl]-1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 154163535) has the molecular formula C32H36F6N4O3 and a molecular weight of 638.65 g/mol. Its IUPAC name is 2-[(5R)-5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-4H-imidazol-3-yl]-1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5R)-5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-4H-imidazol-3-yl]-1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID154163535
Molecular FormulaC32H36F6N4O3
Molecular Weight638.65 g/mol
Exact Mass638.27
IUPAC Name2-[(5R)-5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-4H-imidazol-3-yl]-1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCC=Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1C[C@H](C)N(C(=O)CN2C=N[C@](C)(c3ccc4c(c3)CCO4)C2)CC1C
InChIInChI=1S/C32H36F6N4O3/c1-5-6-22-13-25(30(44,31(33,34)35)32(36,37)38)7-9-26(22)41-15-21(3)42(16-20(41)2)28(43)17-40-18-29(4,39-19-40)24-8-10-27-23(14-24)11-12-45-27/h5-10,13-14,19-21,44H,11-12,15-18H2,1-4H3/t20?,21-,29-/m0/s1
InChIKeyFROVIEKBSRRGIS-IFTDKICYSA-N
XLogP5.65
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.65
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-4H-imidazol-3-yl]-1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[(5R)-5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-4H-imidazol-3-yl]-1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 154163535) is 2-[(5R)-5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-4H-imidazol-3-yl]-1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(5R)-5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-4H-imidazol-3-yl]-1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[(5R)-5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-4H-imidazol-3-yl]-1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone is CC=Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1C[C@H](C)N(C(=O)CN2C=N[C@](C)(c3ccc4c(c3)CCO4)C2)CC1C.
What is the InChIKey of 2-[(5R)-5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-4H-imidazol-3-yl]-1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is FROVIEKBSRRGIS-IFTDKICYSA-N. The full InChI is InChI=1S/C32H36F6N4O3/c1-5-6-22-13-25(30(44,31(33,34)35)32(36,37)38)7-9-26(22)41-15-21(3)42(16-20(41)2)28(43)17-40-18-29(4,39-19-40)24-8-10-27-23(14-24)11-12-45-27/h5-10,13-14,19-21,44H,11-12,15-18H2,1-4H3/t20?,21-,29-/m0/s1.
What are the key properties of 2-[(5R)-5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-4H-imidazol-3-yl]-1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone?
2-[(5R)-5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-4H-imidazol-3-yl]-1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 638.65 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-5-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-4H-imidazol-3-yl]-1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 154163535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).