[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2R)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride

C29H37Cl2F6N3O4 — CID 87825815

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2R)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCOC[C@H]1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C)c(O)c3)C2)CCO1.Cl.Cl
InChIInChI=1S/C29H35F6N3O4.2ClH/c1-19-3-4-20(12-26(19)39)11-24-16-36(5-6-37-9-10-42-25(17-37)18-41-2)7-8-38(24)27(40)21-13-22(28(30,31)32)15-23(14-21)29(33,34)35;;/h3-4,12-15,24-25,39H,5-11,16-18H2,1-2H3;2*1H/t24-,25-;;/m1../s1
InChIKeyVCFAFKOKTUHMMF-LBDKHHEASA-N
MW676.53 g/mol
LogP5.30
Rot. Bonds8

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2R)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 87825815) has the molecular formula C29H37Cl2F6N3O4 and a molecular weight of 676.53 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2R)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2R)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID87825815
Molecular FormulaC29H37Cl2F6N3O4
Molecular Weight676.53 g/mol
Exact Mass675.21
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2R)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCOC[C@H]1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C)c(O)c3)C2)CCO1.Cl.Cl
InChIInChI=1S/C29H35F6N3O4.2ClH/c1-19-3-4-20(12-26(19)39)11-24-16-36(5-6-37-9-10-42-25(17-37)18-41-2)7-8-38(24)27(40)21-13-22(28(30,31)32)15-23(14-21)29(33,34)35;;/h3-4,12-15,24-25,39H,5-11,16-18H2,1-2H3;2*1H/t24-,25-;;/m1../s1
InChIKeyVCFAFKOKTUHMMF-LBDKHHEASA-N
XLogP5.30
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.53
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2R)-2-(methoxymethyl)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-hydroxy-4-methylphenyl)methyl]-4-[2-[(2R)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2R)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride (CID 87825815) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2R)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2R)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2R)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride is COC[C@H]1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C)c(O)c3)C2)CCO1.Cl.Cl.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2R)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is VCFAFKOKTUHMMF-LBDKHHEASA-N. The full InChI is InChI=1S/C29H35F6N3O4.2ClH/c1-19-3-4-20(12-26(19)39)11-24-16-36(5-6-37-9-10-42-25(17-37)18-41-2)7-8-38(24)27(40)21-13-22(28(30,31)32)15-23(14-21)29(33,34)35;;/h3-4,12-15,24-25,39H,5-11,16-18H2,1-2H3;2*1H/t24-,25-;;/m1../s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2R)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2R)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 676.53 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2R)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 87825815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).