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

C32H42Cl2F7N3O4 — CID 87826291

IUPAC[(2R)-4-[2-[3,5-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride
SMILESCOCC1CC(COC)CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(F)c(OC)c3)C2)C1.Cl.Cl
InChIInChI=1S/C32H40F7N3O4.2ClH/c1-44-19-22-10-23(20-45-2)17-41(16-22)7-6-40-8-9-42(27(18-40)11-21-4-5-28(33)29(12-21)46-3)30(43)24-13-25(31(34,35)36)15-26(14-24)32(37,38)39;;/h4-5,12-15,22-23,27H,6-11,16-20H2,1-3H3;2*1H/t22?,23?,27-;;/m1../s1
InChIKeyOESGTJZAJRIJKC-MGVVTBNNSA-N
MW736.60 g/mol
LogP6.32
Rot. Bonds11

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

[(2R)-4-[2-[3,5-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride (PubChem CID 87826291) has the molecular formula C32H42Cl2F7N3O4 and a molecular weight of 736.60 g/mol. Its IUPAC name is [(2R)-4-[2-[3,5-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(2R)-4-[2-[3,5-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride
PubChem CID87826291
Molecular FormulaC32H42Cl2F7N3O4
Molecular Weight736.60 g/mol
Exact Mass735.24
IUPAC Name[(2R)-4-[2-[3,5-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride
SMILESCOCC1CC(COC)CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(F)c(OC)c3)C2)C1.Cl.Cl
InChIInChI=1S/C32H40F7N3O4.2ClH/c1-44-19-22-10-23(20-45-2)17-41(16-22)7-6-40-8-9-42(27(18-40)11-21-4-5-28(33)29(12-21)46-3)30(43)24-13-25(31(34,35)36)15-26(14-24)32(37,38)39;;/h4-5,12-15,22-23,27H,6-11,16-20H2,1-3H3;2*1H/t22?,23?,27-;;/m1../s1
InChIKeyOESGTJZAJRIJKC-MGVVTBNNSA-N
XLogP6.32
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.60
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-4-[2-[3,5-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride with MolForge

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Related Compounds

[(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
[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
[3,5-bis(trifluoromethyl)phenyl]-[4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 57021652
[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)-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
[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 87826495
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone
CID 87947158
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[(2R)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone
CID 87947240
[(2R)-4-[2-[2,6-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 87924572
[(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
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[3-[2-(methoxymethyl)morpholin-4-yl]propyl]piperazin-1-yl]methanone;hydrochloride
CID 87947248
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2R)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 87825815

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[2-[3,5-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride?
The IUPAC name of [(2R)-4-[2-[3,5-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride (CID 87826291) is [(2R)-4-[2-[3,5-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for [(2R)-4-[2-[3,5-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride?
The canonical SMILES for [(2R)-4-[2-[3,5-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride is COCC1CC(COC)CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(F)c(OC)c3)C2)C1.Cl.Cl.
What is the InChIKey of [(2R)-4-[2-[3,5-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride?
The InChIKey is OESGTJZAJRIJKC-MGVVTBNNSA-N. The full InChI is InChI=1S/C32H40F7N3O4.2ClH/c1-44-19-22-10-23(20-45-2)17-41(16-22)7-6-40-8-9-42(27(18-40)11-21-4-5-28(33)29(12-21)46-3)30(43)24-13-25(31(34,35)36)15-26(14-24)32(37,38)39;;/h4-5,12-15,22-23,27H,6-11,16-20H2,1-3H3;2*1H/t22?,23?,27-;;/m1../s1.
What are the key properties of [(2R)-4-[2-[3,5-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride?
[(2R)-4-[2-[3,5-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride has a molecular weight of 736.60 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[2-[3,5-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 87826291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).