[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[(3S)-3-(hydroxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride

C29H37Cl2F6N3O3 — CID 87947233

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[(3S)-3-(hydroxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCc1ccc(C[C@@H]2CN(CCN3CCOC[C@@H]3CO)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.Cl.Cl
InChIInChI=1S/C29H35F6N3O3.2ClH/c1-19-3-4-21(11-20(19)2)12-25-16-36(5-7-37-9-10-41-18-26(37)17-39)6-8-38(25)27(40)22-13-23(28(30,31)32)15-24(14-22)29(33,34)35;;/h3-4,11,13-15,25-26,39H,5-10,12,16-18H2,1-2H3;2*1H/t25-,26+;;/m1../s1
InChIKeyWPOJGLFZXPXIHP-JQJBDSOESA-N
MW660.53 g/mol
LogP5.25
Rot. Bonds7

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[(3S)-3-(hydroxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[(3S)-3-(hydroxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 87947233) has the molecular formula C29H37Cl2F6N3O3 and a molecular weight of 660.53 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[(3S)-3-(hydroxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[(3S)-3-(hydroxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID87947233
Molecular FormulaC29H37Cl2F6N3O3
Molecular Weight660.53 g/mol
Exact Mass659.21
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[(3S)-3-(hydroxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCc1ccc(C[C@@H]2CN(CCN3CCOC[C@@H]3CO)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.Cl.Cl
InChIInChI=1S/C29H35F6N3O3.2ClH/c1-19-3-4-21(11-20(19)2)12-25-16-36(5-7-37-9-10-41-18-26(37)17-39)6-8-38(25)27(40)22-13-23(28(30,31)32)15-24(14-22)29(33,34)35;;/h3-4,11,13-15,25-26,39H,5-10,12,16-18H2,1-2H3;2*1H/t25-,26+;;/m1../s1
InChIKeyWPOJGLFZXPXIHP-JQJBDSOESA-N
XLogP5.25
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.53
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[(3S)-3-(hydroxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[(3S)-3-(hydroxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[(3S)-3-(hydroxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride (CID 87947233) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[(3S)-3-(hydroxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[(3S)-3-(hydroxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[(3S)-3-(hydroxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride is Cc1ccc(C[C@@H]2CN(CCN3CCOC[C@@H]3CO)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.Cl.Cl.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[(3S)-3-(hydroxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is WPOJGLFZXPXIHP-JQJBDSOESA-N. The full InChI is InChI=1S/C29H35F6N3O3.2ClH/c1-19-3-4-21(11-20(19)2)12-25-16-36(5-7-37-9-10-41-18-26(37)17-39)6-8-38(25)27(40)22-13-23(28(30,31)32)15-24(14-22)29(33,34)35;;/h3-4,11,13-15,25-26,39H,5-10,12,16-18H2,1-2H3;2*1H/t25-,26+;;/m1../s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[(3S)-3-(hydroxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[(3S)-3-(hydroxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 660.53 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[(3S)-3-(hydroxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 87947233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).