[(2R)-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride

C32H40Cl2F3N3O4 — CID 69419856

IUPAC[(2R)-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
SMILESCOC[C@@H]1CN(CCN2CCN(C(=O)c3cc(OC)cc(C(F)(F)F)c3)[C@H](Cc3ccc4ccccc4c3)C2)CCO1.Cl.Cl
InChIInChI=1S/C32H38F3N3O4.2ClH/c1-40-22-30-21-37(13-14-42-30)10-9-36-11-12-38(31(39)26-17-27(32(33,34)35)19-29(18-26)41-2)28(20-36)16-23-7-8-24-5-3-4-6-25(24)15-23;;/h3-8,15,17-19,28,30H,9-14,16,20-22H2,1-2H3;2*1H/t28-,30+;;/m1../s1
InChIKeyDQRKISMLTUHGAV-SGZJRTIYSA-N
MW658.59 g/mol
LogP5.43
Rot. Bonds9

About [(2R)-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride

[(2R)-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride (PubChem CID 69419856) has the molecular formula C32H40Cl2F3N3O4 and a molecular weight of 658.59 g/mol. Its IUPAC name is [(2R)-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(2R)-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
PubChem CID69419856
Molecular FormulaC32H40Cl2F3N3O4
Molecular Weight658.59 g/mol
Exact Mass657.23
IUPAC Name[(2R)-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
SMILESCOC[C@@H]1CN(CCN2CCN(C(=O)c3cc(OC)cc(C(F)(F)F)c3)[C@H](Cc3ccc4ccccc4c3)C2)CCO1.Cl.Cl
InChIInChI=1S/C32H38F3N3O4.2ClH/c1-40-22-30-21-37(13-14-42-30)10-9-36-11-12-38(31(39)26-17-27(32(33,34)35)19-29(18-26)41-2)28(20-36)16-23-7-8-24-5-3-4-6-25(24)15-23;;/h3-8,15,17-19,28,30H,9-14,16,20-22H2,1-2H3;2*1H/t28-,30+;;/m1../s1
InChIKeyDQRKISMLTUHGAV-SGZJRTIYSA-N
XLogP5.43
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.59
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The IUPAC name of [(2R)-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride (CID 69419856) is [(2R)-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for [(2R)-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The canonical SMILES for [(2R)-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride is COC[C@@H]1CN(CCN2CCN(C(=O)c3cc(OC)cc(C(F)(F)F)c3)[C@H](Cc3ccc4ccccc4c3)C2)CCO1.Cl.Cl.
What is the InChIKey of [(2R)-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The InChIKey is DQRKISMLTUHGAV-SGZJRTIYSA-N. The full InChI is InChI=1S/C32H38F3N3O4.2ClH/c1-40-22-30-21-37(13-14-42-30)10-9-36-11-12-38(31(39)26-17-27(32(33,34)35)19-29(18-26)41-2)28(20-36)16-23-7-8-24-5-3-4-6-25(24)15-23;;/h3-8,15,17-19,28,30H,9-14,16,20-22H2,1-2H3;2*1H/t28-,30+;;/m1../s1.
What are the key properties of [(2R)-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
[(2R)-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride has a molecular weight of 658.59 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 69419856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).