[4-[1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[1-[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C58H76F6N6O8 — CID 158828728

IUPAC[4-[1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[1-[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OC[C@@H](O)CN2CCOCC2)ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C.Cc1c(OC[C@H](O)CN2CCOCC2)ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C
InChIInChI=1S/2C29H38F3N3O4/c2*1-20-21(2)27(39-19-25(36)18-33-14-16-38-17-15-33)9-8-26(20)22(3)34-10-12-35(13-11-34)28(37)23-4-6-24(7-5-23)29(30,31)32/h2*4-9,22,25,36H,10-19H2,1-3H3/t2*22?,25-/m10/s1
InChIKeyIWTXSTYLNCOOGK-FQXLGALHSA-N
MW1099.27 g/mol
LogP7.83
Rot. Bonds16

About [4-[1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[1-[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[1-[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 158828728) has the molecular formula C58H76F6N6O8 and a molecular weight of 1099.27 g/mol. Its IUPAC name is [4-[1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[1-[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[1-[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID158828728
Molecular FormulaC58H76F6N6O8
Molecular Weight1099.27 g/mol
Exact Mass1098.56
IUPAC Name[4-[1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[1-[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OC[C@@H](O)CN2CCOCC2)ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C.Cc1c(OC[C@H](O)CN2CCOCC2)ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C
InChIInChI=1S/2C29H38F3N3O4/c2*1-20-21(2)27(39-19-25(36)18-33-14-16-38-17-15-33)9-8-26(20)22(3)34-10-12-35(13-11-34)28(37)23-4-6-24(7-5-23)29(30,31)32/h2*4-9,22,25,36H,10-19H2,1-3H3/t2*22?,25-/m10/s1
InChIKeyIWTXSTYLNCOOGK-FQXLGALHSA-N
XLogP7.83
TPSA130.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.27
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [4-[1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[1-[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

CID 139052623
CID 139052623
2-[2-[2-(6-Hexoxynaphthalen-2-yl)oxyethoxy]ethyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione
CID 139179896
2-(2-{4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1-piperazinyl}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione dihydrochloride
CID 2881975
[4-[1-[4-(2-Methoxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 11539947
[4-[1-[4-[2-[Ethyl(propan-2-yl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 11540889
[4-[1-[4-[3-(Dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 11554965
[4-[(1R)-1-[4-(1,1-difluoro-2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 11583930
[4-[1-[4-[2-(Dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 11612646
[4-[(1R)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 11620150
[6-[4-[2-(Dimethylamino)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 11620353
[4-[1-[4-[2-(Diethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 11620375
[4-[1-[2,3-Dimethyl-4-[2-[methyl(propyl)amino]ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 11627549

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[1-[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[1-[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 158828728) is [4-[1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[1-[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[1-[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[1-[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1c(OC[C@@H](O)CN2CCOCC2)ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C.Cc1c(OC[C@H](O)CN2CCOCC2)ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C.
What is the InChIKey of [4-[1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[1-[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is IWTXSTYLNCOOGK-FQXLGALHSA-N. The full InChI is InChI=1S/2C29H38F3N3O4/c2*1-20-21(2)27(39-19-25(36)18-33-14-16-38-17-15-33)9-8-26(20)22(3)34-10-12-35(13-11-34)28(37)23-4-6-24(7-5-23)29(30,31)32/h2*4-9,22,25,36H,10-19H2,1-3H3/t2*22?,25-/m10/s1.
What are the key properties of [4-[1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[1-[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[1-[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 1099.27 g/mol, XLogP of 7.83, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[1-[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 158828728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).