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

C32H40Cl2F3N3O3 — CID 69420342

IUPAC[(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
SMILESCOc1cc(C(=O)N2CCN(CCN3C[C@@H](C)O[C@@H](C)C3)C[C@H]2Cc2ccc3ccccc3c2)cc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C32H38F3N3O3.2ClH/c1-22-19-37(20-23(2)41-22)11-10-36-12-13-38(31(39)27-16-28(32(33,34)35)18-30(17-27)40-3)29(21-36)15-24-8-9-25-6-4-5-7-26(25)14-24;;/h4-9,14,16-18,22-23,29H,10-13,15,19-21H2,1-3H3;2*1H/t22-,23+,29-;;/m1../s1
InChIKeyHAOMWJMSMNKRBM-IUQSEZCCSA-N
MW642.59 g/mol
LogP6.19
Rot. Bonds7

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

[(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride (PubChem CID 69420342) has the molecular formula C32H40Cl2F3N3O3 and a molecular weight of 642.59 g/mol. Its IUPAC name is [(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
PubChem CID69420342
Molecular FormulaC32H40Cl2F3N3O3
Molecular Weight642.59 g/mol
Exact Mass641.24
IUPAC Name[(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
SMILESCOc1cc(C(=O)N2CCN(CCN3C[C@@H](C)O[C@@H](C)C3)C[C@H]2Cc2ccc3ccccc3c2)cc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C32H38F3N3O3.2ClH/c1-22-19-37(20-23(2)41-22)11-10-36-12-13-38(31(39)27-16-28(32(33,34)35)18-30(17-27)40-3)29(21-36)15-24-8-9-25-6-4-5-7-26(25)14-24;;/h4-9,14,16-18,22-23,29H,10-13,15,19-21H2,1-3H3;2*1H/t22-,23+,29-;;/m1../s1
InChIKeyHAOMWJMSMNKRBM-IUQSEZCCSA-N
XLogP6.19
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.59
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride with MolForge

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Related Compounds

[(2R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[(4-fluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 87825806
[(2R)-4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
CID 69418415
[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
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-difluorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 87825511
[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 87826298
[3,5-bis(trifluoromethyl)phenyl]-[4-[2-(morpholin-4-ylamino)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 18703564
[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
CID 87826855
[(2R)-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone
CID 173167348
[3,5-bis(trifluoromethyl)phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone
CID 21077143
[(2R)-4-[2-[2,6-bis(methoxymethyl)morpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 87825550
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 173258776
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[(E)-4-thiomorpholin-4-ylbut-2-enyl]piperazin-1-yl]methanone;dihydrochloride
CID 86584242

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The IUPAC name of [(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride (CID 69420342) is [(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The canonical SMILES for [(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride is COc1cc(C(=O)N2CCN(CCN3C[C@@H](C)O[C@@H](C)C3)C[C@H]2Cc2ccc3ccccc3c2)cc(C(F)(F)F)c1.Cl.Cl.
What is the InChIKey of [(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The InChIKey is HAOMWJMSMNKRBM-IUQSEZCCSA-N. The full InChI is InChI=1S/C32H38F3N3O3.2ClH/c1-22-19-37(20-23(2)41-22)11-10-36-12-13-38(31(39)27-16-28(32(33,34)35)18-30(17-27)40-3)29(21-36)15-24-8-9-25-6-4-5-7-26(25)14-24;;/h4-9,14,16-18,22-23,29H,10-13,15,19-21H2,1-3H3;2*1H/t22-,23+,29-;;/m1../s1.
What are the key properties of [(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
[(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride has a molecular weight of 642.59 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 69420342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).