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

C33H43F6N4O3- — CID 154362277

IUPAC1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4R)-4-methyl-4-(4-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1C[C@H](C)N(C(=O)CN2C[N-][C@](C)(c3ccc(OC(C)C)cc3)C2)CC1C
InChIInChI=1S/C33H43F6N4O3/c1-7-8-24-15-26(31(45,32(34,35)36)33(37,38)39)11-14-28(24)42-16-23(5)43(17-22(42)4)29(44)18-41-19-30(6,40-20-41)25-9-12-27(13-10-25)46-21(2)3/h9-15,21-23,45H,7-8,16-20H2,1-6H3/q-1/t22?,23-,30-/m0/s1
InChIKeyUQRULZQRFJAKTL-NQOFDSNCSA-N
MW657.72 g/mol
LogP6.73
Rot. Bonds9

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

1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4R)-4-methyl-4-(4-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone (PubChem CID 154362277) has the molecular formula C33H43F6N4O3- and a molecular weight of 657.72 g/mol. Its IUPAC name is 1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4R)-4-methyl-4-(4-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4R)-4-methyl-4-(4-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone
PubChem CID154362277
Molecular FormulaC33H43F6N4O3-
Molecular Weight657.72 g/mol
Exact Mass657.32
IUPAC Name1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4R)-4-methyl-4-(4-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1C[C@H](C)N(C(=O)CN2C[N-][C@](C)(c3ccc(OC(C)C)cc3)C2)CC1C
InChIInChI=1S/C33H43F6N4O3/c1-7-8-24-15-26(31(45,32(34,35)36)33(37,38)39)11-14-28(24)42-16-23(5)43(17-22(42)4)29(44)18-41-19-30(6,40-20-41)25-9-12-27(13-10-25)46-21(2)3/h9-15,21-23,45H,7-8,16-20H2,1-6H3/q-1/t22?,23-,30-/m0/s1
InChIKeyUQRULZQRFJAKTL-NQOFDSNCSA-N
XLogP6.73
TPSA70.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.72
LogP ≤ 56.73
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-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4R)-4-methyl-4-(4-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4R)-4-methyl-4-(4-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone (CID 154362277) is 1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4R)-4-methyl-4-(4-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4R)-4-methyl-4-(4-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4R)-4-methyl-4-(4-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1C[C@H](C)N(C(=O)CN2C[N-][C@](C)(c3ccc(OC(C)C)cc3)C2)CC1C.
What is the InChIKey of 1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4R)-4-methyl-4-(4-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone?
The InChIKey is UQRULZQRFJAKTL-NQOFDSNCSA-N. The full InChI is InChI=1S/C33H43F6N4O3/c1-7-8-24-15-26(31(45,32(34,35)36)33(37,38)39)11-14-28(24)42-16-23(5)43(17-22(42)4)29(44)18-41-19-30(6,40-20-41)25-9-12-27(13-10-25)46-21(2)3/h9-15,21-23,45H,7-8,16-20H2,1-6H3/q-1/t22?,23-,30-/m0/s1.
What are the key properties of 1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4R)-4-methyl-4-(4-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone?
1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4R)-4-methyl-4-(4-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone has a molecular weight of 657.72 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-[(4R)-4-methyl-4-(4-propan-2-yloxyphenyl)imidazolidin-3-id-1-yl]ethanone is sourced from PubChem (CID 154362277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).