[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride

C34H37Cl2F6N3O2 — CID 86596430

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESC[C@@H]1CN(CC#CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc4ccccc4c3)C2)C[C@H](C)O1.Cl.Cl
InChIInChI=1S/C34H35F6N3O2.2ClH/c1-23-20-42(21-24(2)45-23)12-6-5-11-41-13-14-43(31(22-41)16-25-9-10-26-7-3-4-8-27(26)15-25)32(44)28-17-29(33(35,36)37)19-30(18-28)34(38,39)40;;/h3-4,7-10,15,17-19,23-24,31H,11-14,16,20-22H2,1-2H3;2*1H/t23-,24+,31-;;/m1../s1
InChIKeyBSJSUQPOVHTNMX-KEKRLGDISA-N
MW704.58 g/mol
LogP7.20
Rot. Bonds5

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 86596430) has the molecular formula C34H37Cl2F6N3O2 and a molecular weight of 704.58 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID86596430
Molecular FormulaC34H37Cl2F6N3O2
Molecular Weight704.58 g/mol
Exact Mass703.22
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESC[C@@H]1CN(CC#CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc4ccccc4c3)C2)C[C@H](C)O1.Cl.Cl
InChIInChI=1S/C34H35F6N3O2.2ClH/c1-23-20-42(21-24(2)45-23)12-6-5-11-41-13-14-43(31(22-41)16-25-9-10-26-7-3-4-8-27(26)15-25)32(44)28-17-29(33(35,36)37)19-30(18-28)34(38,39)40;;/h3-4,7-10,15,17-19,23-24,31H,11-14,16,20-22H2,1-2H3;2*1H/t23-,24+,31-;;/m1../s1
InChIKeyBSJSUQPOVHTNMX-KEKRLGDISA-N
XLogP7.20
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.58
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride (CID 86596430) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride is C[C@@H]1CN(CC#CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc4ccccc4c3)C2)C[C@H](C)O1.Cl.Cl.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is BSJSUQPOVHTNMX-KEKRLGDISA-N. The full InChI is InChI=1S/C34H35F6N3O2.2ClH/c1-23-20-42(21-24(2)45-23)12-6-5-11-41-13-14-43(31(22-41)16-25-9-10-26-7-3-4-8-27(26)15-25)32(44)28-17-29(33(35,36)37)19-30(18-28)34(38,39)40;;/h3-4,7-10,15,17-19,23-24,31H,11-14,16,20-22H2,1-2H3;2*1H/t23-,24+,31-;;/m1../s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 704.58 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 86596430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).