1-[4-[2-hydroxy-3-[3-methyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]prop-1-enoxy]phenoxy]propyl]piperazin-1-yl]butan-2-one;methane;1,2,3-trimethylbenzene

C39H53F3N2O4 — CID 142161743

IUPAC1-[4-[2-hydroxy-3-[3-methyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]prop-1-enoxy]phenoxy]propyl]piperazin-1-yl]butan-2-one;methane;1,2,3-trimethylbenzene
SMILESC.CCC(=O)CN1CCN(CC(O)COc2ccc(OC(=C(C)C)c3ccc(C(F)(F)F)cc3)c(C)c2)CC1.Cc1cccc(C)c1C
InChIInChI=1S/C29H37F3N2O4.C9H12.CH4/c1-5-24(35)17-33-12-14-34(15-13-33)18-25(36)19-37-26-10-11-27(21(4)16-26)38-28(20(2)3)22-6-8-23(9-7-22)29(30,31)32;1-7-5-4-6-8(2)9(7)3;/h6-11,16,25,36H,5,12-15,17-19H2,1-4H3;4-6H,1-3H3;1H4
InChIKeyLXRUCPMDFWUEJQ-UHFFFAOYSA-N
MW670.86 g/mol
LogP8.43
Rot. Bonds11

About 1-[4-[2-hydroxy-3-[3-methyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]prop-1-enoxy]phenoxy]propyl]piperazin-1-yl]butan-2-one;methane;1,2,3-trimethylbenzene

1-[4-[2-hydroxy-3-[3-methyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]prop-1-enoxy]phenoxy]propyl]piperazin-1-yl]butan-2-one;methane;1,2,3-trimethylbenzene (PubChem CID 142161743) has the molecular formula C39H53F3N2O4 and a molecular weight of 670.86 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-[3-methyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]prop-1-enoxy]phenoxy]propyl]piperazin-1-yl]butan-2-one;methane;1,2,3-trimethylbenzene.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-[3-methyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]prop-1-enoxy]phenoxy]propyl]piperazin-1-yl]butan-2-one;methane;1,2,3-trimethylbenzene
PubChem CID142161743
Molecular FormulaC39H53F3N2O4
Molecular Weight670.86 g/mol
Exact Mass670.40
IUPAC Name1-[4-[2-hydroxy-3-[3-methyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]prop-1-enoxy]phenoxy]propyl]piperazin-1-yl]butan-2-one;methane;1,2,3-trimethylbenzene
SMILESC.CCC(=O)CN1CCN(CC(O)COc2ccc(OC(=C(C)C)c3ccc(C(F)(F)F)cc3)c(C)c2)CC1.Cc1cccc(C)c1C
InChIInChI=1S/C29H37F3N2O4.C9H12.CH4/c1-5-24(35)17-33-12-14-34(15-13-33)18-25(36)19-37-26-10-11-27(21(4)16-26)38-28(20(2)3)22-6-8-23(9-7-22)29(30,31)32;1-7-5-4-6-8(2)9(7)3;/h6-11,16,25,36H,5,12-15,17-19H2,1-4H3;4-6H,1-3H3;1H4
InChIKeyLXRUCPMDFWUEJQ-UHFFFAOYSA-N
XLogP8.43
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.86
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanone
CID 110906728
1-[4-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147514
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549919
N-[4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]acetamide
CID 18559038
1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone
CID 1252724
(2R)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 71570780
1-(4-ethoxypiperidin-1-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 110906834
ethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 885375
1-[4-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 4227652
1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882798
2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-propylacetamide
CID 32526909
1-[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 11314650

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-[3-methyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]prop-1-enoxy]phenoxy]propyl]piperazin-1-yl]butan-2-one;methane;1,2,3-trimethylbenzene?
The IUPAC name of 1-[4-[2-hydroxy-3-[3-methyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]prop-1-enoxy]phenoxy]propyl]piperazin-1-yl]butan-2-one;methane;1,2,3-trimethylbenzene (CID 142161743) is 1-[4-[2-hydroxy-3-[3-methyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]prop-1-enoxy]phenoxy]propyl]piperazin-1-yl]butan-2-one;methane;1,2,3-trimethylbenzene.
What is the SMILES notation for 1-[4-[2-hydroxy-3-[3-methyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]prop-1-enoxy]phenoxy]propyl]piperazin-1-yl]butan-2-one;methane;1,2,3-trimethylbenzene?
The canonical SMILES for 1-[4-[2-hydroxy-3-[3-methyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]prop-1-enoxy]phenoxy]propyl]piperazin-1-yl]butan-2-one;methane;1,2,3-trimethylbenzene is C.CCC(=O)CN1CCN(CC(O)COc2ccc(OC(=C(C)C)c3ccc(C(F)(F)F)cc3)c(C)c2)CC1.Cc1cccc(C)c1C.
What is the InChIKey of 1-[4-[2-hydroxy-3-[3-methyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]prop-1-enoxy]phenoxy]propyl]piperazin-1-yl]butan-2-one;methane;1,2,3-trimethylbenzene?
The InChIKey is LXRUCPMDFWUEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N2O4.C9H12.CH4/c1-5-24(35)17-33-12-14-34(15-13-33)18-25(36)19-37-26-10-11-27(21(4)16-26)38-28(20(2)3)22-6-8-23(9-7-22)29(30,31)32;1-7-5-4-6-8(2)9(7)3;/h6-11,16,25,36H,5,12-15,17-19H2,1-4H3;4-6H,1-3H3;1H4.
What are the key properties of 1-[4-[2-hydroxy-3-[3-methyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]prop-1-enoxy]phenoxy]propyl]piperazin-1-yl]butan-2-one;methane;1,2,3-trimethylbenzene?
1-[4-[2-hydroxy-3-[3-methyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]prop-1-enoxy]phenoxy]propyl]piperazin-1-yl]butan-2-one;methane;1,2,3-trimethylbenzene has a molecular weight of 670.86 g/mol, XLogP of 8.43, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-[3-methyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]prop-1-enoxy]phenoxy]propyl]piperazin-1-yl]butan-2-one;methane;1,2,3-trimethylbenzene is sourced from PubChem (CID 142161743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).