tetrakis(1-[4-[2-hydroxy-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propoxy]phenyl]ethanone);hydrate

C112H122F12N4O17 — CID 24848584

IUPACtetrakis(1-[4-[2-hydroxy-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propoxy]phenyl]ethanone);hydrate
SMILESCC(=O)c1ccc(OCC(O)CN(C)CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1.CC(=O)c1ccc(OCC(O)CN(C)CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1.CC(=O)c1ccc(OCC(O)CN(C)CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1.CC(=O)c1ccc(OCC(O)CN(C)CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1.O
InChIInChI=1S/4C28H30F3NO4.H2O/c4*1-20(33)21-8-12-25(13-9-21)35-19-24(34)18-32(2)17-16-27(22-6-4-3-5-7-22)36-26-14-10-23(11-15-26)28(29,30)31;/h4*3-15,24,27,34H,16-19H2,1-2H3;1H2
InChIKeyDUTLZNGLTZCCLF-UHFFFAOYSA-N
MW2024.19 g/mol
LogP22.33
Rot. Bonds48

About tetrakis(1-[4-[2-hydroxy-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propoxy]phenyl]ethanone);hydrate

tetrakis(1-[4-[2-hydroxy-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propoxy]phenyl]ethanone);hydrate (PubChem CID 24848584) has the molecular formula C112H122F12N4O17 and a molecular weight of 2024.19 g/mol. Its IUPAC name is tetrakis(1-[4-[2-hydroxy-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propoxy]phenyl]ethanone);hydrate.

Molecular Properties

Compound Nametetrakis(1-[4-[2-hydroxy-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propoxy]phenyl]ethanone);hydrate
PubChem CID24848584
Molecular FormulaC112H122F12N4O17
Molecular Weight2024.19 g/mol
Exact Mass2022.86
IUPAC Nametetrakis(1-[4-[2-hydroxy-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propoxy]phenyl]ethanone);hydrate
SMILESCC(=O)c1ccc(OCC(O)CN(C)CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1.CC(=O)c1ccc(OCC(O)CN(C)CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1.CC(=O)c1ccc(OCC(O)CN(C)CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1.CC(=O)c1ccc(OCC(O)CN(C)CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1.O
InChIInChI=1S/4C28H30F3NO4.H2O/c4*1-20(33)21-8-12-25(13-9-21)35-19-24(34)18-32(2)17-16-27(22-6-4-3-5-7-22)36-26-14-10-23(11-15-26)28(29,30)31;/h4*3-15,24,27,34H,16-19H2,1-2H3;1H2
InChIKeyDUTLZNGLTZCCLF-UHFFFAOYSA-N
XLogP22.33
TPSA267.50 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds48
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002024.19
LogP ≤ 522.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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Related Compounds

1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol
CID 24848799
2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetic acid
CID 22679172
1-[benzyl(methyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166193938
2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid
CID 21301133
2-[4-(4-chlorobenzoyl)phenoxy]-N,2-dimethyl-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]propanamide
CID 59581884
5-bromo-N,4-dimethyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]penta-2,3-dien-1-amine
CID 88947630
(2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide
CID 119298814
(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11281720
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine chloride
CID 44669843
S-[2-(dihydroxyamino)oxyethyl] N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate
CID 89169808
[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl] N-methyl-N-phenylcarbamate
CID 23651139
1-[4-[3-(dibenzylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 55361614

Frequently Asked Questions

What is the IUPAC name of tetrakis(1-[4-[2-hydroxy-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propoxy]phenyl]ethanone);hydrate?
The IUPAC name of tetrakis(1-[4-[2-hydroxy-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propoxy]phenyl]ethanone);hydrate (CID 24848584) is tetrakis(1-[4-[2-hydroxy-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propoxy]phenyl]ethanone);hydrate.
What is the SMILES notation for tetrakis(1-[4-[2-hydroxy-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propoxy]phenyl]ethanone);hydrate?
The canonical SMILES for tetrakis(1-[4-[2-hydroxy-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propoxy]phenyl]ethanone);hydrate is CC(=O)c1ccc(OCC(O)CN(C)CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1.CC(=O)c1ccc(OCC(O)CN(C)CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1.CC(=O)c1ccc(OCC(O)CN(C)CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1.CC(=O)c1ccc(OCC(O)CN(C)CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1.O.
What is the InChIKey of tetrakis(1-[4-[2-hydroxy-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propoxy]phenyl]ethanone);hydrate?
The InChIKey is DUTLZNGLTZCCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C28H30F3NO4.H2O/c4*1-20(33)21-8-12-25(13-9-21)35-19-24(34)18-32(2)17-16-27(22-6-4-3-5-7-22)36-26-14-10-23(11-15-26)28(29,30)31;/h4*3-15,24,27,34H,16-19H2,1-2H3;1H2.
What are the key properties of tetrakis(1-[4-[2-hydroxy-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propoxy]phenyl]ethanone);hydrate?
tetrakis(1-[4-[2-hydroxy-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propoxy]phenyl]ethanone);hydrate has a molecular weight of 2024.19 g/mol, XLogP of 22.33, 48 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1-[4-[2-hydroxy-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propoxy]phenyl]ethanone);hydrate is sourced from PubChem (CID 24848584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).