(5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione

C39H40F6N4O6 — CID 90936389

IUPAC(5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
SMILESCC=Cc1cc(C(OCc2ccccc2)(C(F)(F)F)C(F)(F)F)ccc1N1C[C@H](C)N(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)CC1C
InChIInChI=1S/C39H40F6N4O6/c1-5-9-27-18-29(37(38(40,41)42,39(43,44)45)55-23-26-10-7-6-8-11-26)12-14-30(27)47-20-25(3)48(21-24(47)2)33(50)22-49-34(51)36(4,46-35(49)52)28-13-15-31-32(19-28)54-17-16-53-31/h5-15,18-19,24-25H,16-17,20-23H2,1-4H3,(H,46,52)/t24?,25-,36+/m0/s1
InChIKeyCRKGWOAXNQUELI-IUHARBLFSA-N
MW774.76 g/mol
LogP6.92
Rot. Bonds9

About (5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione

(5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 90936389) has the molecular formula C39H40F6N4O6 and a molecular weight of 774.76 g/mol. Its IUPAC name is (5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
PubChem CID90936389
Molecular FormulaC39H40F6N4O6
Molecular Weight774.76 g/mol
Exact Mass774.29
IUPAC Name(5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
SMILESCC=Cc1cc(C(OCc2ccccc2)(C(F)(F)F)C(F)(F)F)ccc1N1C[C@H](C)N(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)CC1C
InChIInChI=1S/C39H40F6N4O6/c1-5-9-27-18-29(37(38(40,41)42,39(43,44)45)55-23-26-10-7-6-8-11-26)12-14-30(27)47-20-25(3)48(21-24(47)2)33(50)22-49-34(51)36(4,46-35(49)52)28-13-15-31-32(19-28)54-17-16-53-31/h5-15,18-19,24-25H,16-17,20-23H2,1-4H3,(H,46,52)/t24?,25-,36+/m0/s1
InChIKeyCRKGWOAXNQUELI-IUHARBLFSA-N
XLogP6.92
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.76
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (CID 90936389) is (5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is CC=Cc1cc(C(OCc2ccccc2)(C(F)(F)F)C(F)(F)F)ccc1N1C[C@H](C)N(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)CC1C.
What is the InChIKey of (5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is CRKGWOAXNQUELI-IUHARBLFSA-N. The full InChI is InChI=1S/C39H40F6N4O6/c1-5-9-27-18-29(37(38(40,41)42,39(43,44)45)55-23-26-10-7-6-8-11-26)12-14-30(27)47-20-25(3)48(21-24(47)2)33(50)22-49-34(51)36(4,46-35(49)52)28-13-15-31-32(19-28)54-17-16-53-31/h5-15,18-19,24-25H,16-17,20-23H2,1-4H3,(H,46,52)/t24?,25-,36+/m0/s1.
What are the key properties of (5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
(5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 774.76 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 90936389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).