1-[(2R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4S)-4-methyl-4-(3-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone

C33H41F6N4O3- — CID 154199812

IUPAC1-[(2R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4S)-4-methyl-4-(3-propan-2-yloxyphenyl)imidazolidin-3-id-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)(c3cccc(OC(C)C)c3)C2)CC1C
InChIInChI=1S/C33H41F6N4O3/c1-7-9-24-14-26(31(45,32(34,35)36)33(37,38)39)12-13-28(24)42-16-23(5)43(17-22(42)4)29(44)18-41-19-30(6,40-20-41)25-10-8-11-27(15-25)46-21(2)3/h7-15,21-23,45H,16-20H2,1-6H3/q-1/t22?,23-,30-/m1/s1
InChIKeyWYGZXEVZYAHKDB-HIJNAXPRSA-N
MW655.70 g/mol
LogP6.81
Rot. Bonds8

About 1-[(2R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4S)-4-methyl-4-(3-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone

1-[(2R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4S)-4-methyl-4-(3-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone (PubChem CID 154199812) has the molecular formula C33H41F6N4O3- and a molecular weight of 655.70 g/mol. Its IUPAC name is 1-[(2R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4S)-4-methyl-4-(3-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4S)-4-methyl-4-(3-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone
PubChem CID154199812
Molecular FormulaC33H41F6N4O3-
Molecular Weight655.70 g/mol
Exact Mass655.31
IUPAC Name1-[(2R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4S)-4-methyl-4-(3-propan-2-yloxyphenyl)imidazolidin-3-id-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)(c3cccc(OC(C)C)c3)C2)CC1C
InChIInChI=1S/C33H41F6N4O3/c1-7-9-24-14-26(31(45,32(34,35)36)33(37,38)39)12-13-28(24)42-16-23(5)43(17-22(42)4)29(44)18-41-19-30(6,40-20-41)25-10-8-11-27(15-25)46-21(2)3/h7-15,21-23,45H,16-20H2,1-6H3/q-1/t22?,23-,30-/m1/s1
InChIKeyWYGZXEVZYAHKDB-HIJNAXPRSA-N
XLogP6.81
TPSA70.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.70
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[(2R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4S)-4-methyl-4-(3-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone?
The IUPAC name of 1-[(2R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4S)-4-methyl-4-(3-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone (CID 154199812) is 1-[(2R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4S)-4-methyl-4-(3-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4S)-4-methyl-4-(3-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4S)-4-methyl-4-(3-propan-2-yloxyphenyl)imidazolidin-3-id-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)(c3cccc(OC(C)C)c3)C2)CC1C.
What is the InChIKey of 1-[(2R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4S)-4-methyl-4-(3-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone?
The InChIKey is WYGZXEVZYAHKDB-HIJNAXPRSA-N. The full InChI is InChI=1S/C33H41F6N4O3/c1-7-9-24-14-26(31(45,32(34,35)36)33(37,38)39)12-13-28(24)42-16-23(5)43(17-22(42)4)29(44)18-41-19-30(6,40-20-41)25-10-8-11-27(15-25)46-21(2)3/h7-15,21-23,45H,16-20H2,1-6H3/q-1/t22?,23-,30-/m1/s1.
What are the key properties of 1-[(2R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4S)-4-methyl-4-(3-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone?
1-[(2R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4S)-4-methyl-4-(3-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone has a molecular weight of 655.70 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4S)-4-methyl-4-(3-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone is sourced from PubChem (CID 154199812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).