[(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

C28H37Cl2F4N3O3 — CID 87825806

IUPAC[(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
SMILESCOc1cc(C(=O)N2CCN(CCN3C[C@@H](C)O[C@@H](C)C3)C[C@H]2Cc2ccc(F)cc2)cc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C28H35F4N3O3.2ClH/c1-19-16-34(17-20(2)38-19)9-8-33-10-11-35(25(18-33)12-21-4-6-24(29)7-5-21)27(36)22-13-23(28(30,31)32)15-26(14-22)37-3;;/h4-7,13-15,19-20,25H,8-12,16-18H2,1-3H3;2*1H/t19-,20+,25-;;/m1../s1
InChIKeyZNLBXCBDSQYVDX-KVVSHQCNSA-N
MW610.52 g/mol
LogP5.18
Rot. Bonds7

About [(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

[(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 (PubChem CID 87825806) has the molecular formula C28H37Cl2F4N3O3 and a molecular weight of 610.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87825806
Molecular FormulaC28H37Cl2F4N3O3
Molecular Weight610.52 g/mol
Exact Mass609.21
IUPAC Name[(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
SMILESCOc1cc(C(=O)N2CCN(CCN3C[C@@H](C)O[C@@H](C)C3)C[C@H]2Cc2ccc(F)cc2)cc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C28H35F4N3O3.2ClH/c1-19-16-34(17-20(2)38-19)9-8-33-10-11-35(25(18-33)12-21-4-6-24(29)7-5-21)27(36)22-13-23(28(30,31)32)15-26(14-22)37-3;;/h4-7,13-15,19-20,25H,8-12,16-18H2,1-3H3;2*1H/t19-,20+,25-;;/m1../s1
InChIKeyZNLBXCBDSQYVDX-KVVSHQCNSA-N
XLogP5.18
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.52
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

Snc 80
CID 123924
4-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-dimethyl-benzamide
CID 10788324
SNC80, >=98% (HPLC), solid
CID 16219954
(4-(3-(Dimethylamino)-1-(4-(trifluoromethyl)phenoxy)propyl)phenyl)(4-isopropylpiperazin-1-yl)methanone
CID 24948320
N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)methyl]benzamide
CID 53257965
N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide
CID 53258998
{4-[(S)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-phenyl}-piperidin-1-yl-methanone
CID 398675
[3-(4-Ethylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 4228983
[3-(4-Methylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 4258682
4-[(S)-[(2R,5S)-2,5-Dimethyl-4-(2-propen-1-yl)-1-piperazinyl](3-methoxyphenyl)methyl]-N,N-diethylbenzamide
CID 10253182
Sdccgsbi-0051027.P002
CID 10321498
4-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N-ethyl-N-methyl-benzamide
CID 10388274

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc(C(=O)N2CCN(CCN3C[C@@H](C)O[C@@H](C)C3)C[C@H]2Cc2ccc(F)cc2)cc(C(F)(F)F)c1.Cl.Cl.
What is the InChIKey of [(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?
The InChIKey is ZNLBXCBDSQYVDX-KVVSHQCNSA-N. The full InChI is InChI=1S/C28H35F4N3O3.2ClH/c1-19-16-34(17-20(2)38-19)9-8-33-10-11-35(25(18-33)12-21-4-6-24(29)7-5-21)27(36)22-13-23(28(30,31)32)15-26(14-22)37-3;;/h4-7,13-15,19-20,25H,8-12,16-18H2,1-3H3;2*1H/t19-,20+,25-;;/m1../s1.
What are the key properties of [(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?
[(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 has a molecular weight of 610.52 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87825806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).