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

C29H37Cl2F6N3O3 — CID 87827112

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S,5R)-3,5-dimethylmorpholin-4-yl]ethyl]-2-[(3-hydroxy-4-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 87827112) has the molecular formula C29H37Cl2F6N3O3 and a molecular weight of 660.53 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S,5R)-3,5-dimethylmorpholin-4-yl]ethyl]-2-[(3-hydroxy-4-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S,5R)-3,5-dimethylmorpholin-4-yl]ethyl]-2-[(3-hydroxy-4-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
• PubChem CID: 87827112
• Molecular Formula: C29H37Cl2F6N3O3
• Molecular Weight: 660.53 g/mol
• Exact Mass: 659.21
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S,5R)-3,5-dimethylmorpholin-4-yl]ethyl]-2-[(3-hydroxy-4-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
• SMILES: Cc1ccc(C[C@@H]2CN(CCN3[C@H](C)COC[C@@H]3C)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O.Cl.Cl
• InChI: InChI=1S/C29H35F6N3O3.2ClH/c1-18-4-5-21(11-26(18)39)10-25-15-36(6-8-37-19(2)16-41-17-20(37)3)7-9-38(25)27(40)22-12-23(28(30,31)32)14-24(13-22)29(33,34)35;;/h4-5,11-14,19-20,25,39H,6-10,15-17H2,1-3H3;2*1H/t19-,20+,25-;;/m1../s1
• InChIKey: IHRDYSONXKRXEG-KVVSHQCNSA-N
• XLogP: 6.06
• TPSA: 56.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.53
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S,5R)-3,5-dimethylmorpholin-4-yl]ethyl]-2-[(3-hydroxy-4-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride (CID 87827112) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S,5R)-3,5-dimethylmorpholin-4-yl]ethyl]-2-[(3-hydroxy-4-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride.

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

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S,5R)-3,5-dimethylmorpholin-4-yl]ethyl]-2-[(3-hydroxy-4-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride is Cc1ccc(C[C@@H]2CN(CCN3[C@H](C)COC[C@@H]3C)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O.Cl.Cl.

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

The InChIKey is IHRDYSONXKRXEG-KVVSHQCNSA-N. The full InChI is InChI=1S/C29H35F6N3O3.2ClH/c1-18-4-5-21(11-26(18)39)10-25-15-36(6-8-37-19(2)16-41-17-20(37)3)7-9-38(25)27(40)22-12-23(28(30,31)32)14-24(13-22)29(33,34)35;;/h4-5,11-14,19-20,25,39H,6-10,15-17H2,1-3H3;2*1H/t19-,20+,25-;;/m1../s1.

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S,5R)-3,5-dimethylmorpholin-4-yl]ethyl]-2-[(3-hydroxy-4-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 660.53 g/mol, XLogP of 6.06, 6 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)-4-[2-[(3S,5R)-3,5-dimethylmorpholin-4-yl]ethyl]-2-[(3-hydroxy-4-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 87827112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).