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

C29H36Cl2F7N3O3 — CID 87824951

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methylphenyl)methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 87824951) has the molecular formula C29H36Cl2F7N3O3 and a molecular weight of 678.52 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methylphenyl)methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methylphenyl)methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride
• PubChem CID: 87824951
• Molecular Formula: C29H36Cl2F7N3O3
• Molecular Weight: 678.52 g/mol
• Exact Mass: 677.20
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methylphenyl)methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride
• SMILES: COC[C@@H]1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(F)c(C)c3)C2)CCO1.Cl.Cl
• InChI: InChI=1S/C29H34F7N3O3.2ClH/c1-19-11-20(3-4-26(19)30)12-24-16-37(5-6-38-9-10-42-25(17-38)18-41-2)7-8-39(24)27(40)21-13-22(28(31,32)33)15-23(14-21)29(34,35)36;;/h3-4,11,13-15,24-25H,5-10,12,16-18H2,1-2H3;2*1H/t24-,25+;;/m1../s1
• InChIKey: YNYQOJXZEIYJCA-FJEGXLQFSA-N
• XLogP: 5.73
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.52
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methylphenyl)methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methylphenyl)methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride (CID 87824951) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methylphenyl)methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methylphenyl)methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methylphenyl)methyl]-4-[2-[(2S)-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(F)c(C)c3)C2)CCO1.Cl.Cl.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methylphenyl)methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride?

The InChIKey is YNYQOJXZEIYJCA-FJEGXLQFSA-N. The full InChI is InChI=1S/C29H34F7N3O3.2ClH/c1-19-11-20(3-4-26(19)30)12-24-16-37(5-6-38-9-10-42-25(17-38)18-41-2)7-8-39(24)27(40)21-13-22(28(31,32)33)15-23(14-21)29(34,35)36;;/h3-4,11,13-15,24-25H,5-10,12,16-18H2,1-2H3;2*1H/t24-,25+;;/m1../s1.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methylphenyl)methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride?

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methylphenyl)methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 678.52 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methylphenyl)methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 87824951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).