[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;dihydrochloride

C27H34Cl3F4N3O2 — CID 87826298

IUPAC[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
SMILESCC1CN(CCN2CCN(C(=O)c3cc(F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(Cl)cc3)C2)CC(C)O1.Cl.Cl
InChIInChI=1S/C27H32ClF4N3O2.2ClH/c1-18-15-34(16-19(2)37-18)8-7-33-9-10-35(25(17-33)11-20-3-5-23(28)6-4-20)26(36)21-12-22(27(30,31)32)14-24(29)13-21;;/h3-6,12-14,18-19,25H,7-11,15-17H2,1-2H3;2*1H/t18?,19?,25-;;/m1../s1
InChIKeyLOAMKOZMSMAQEZ-HOBRZZJPSA-N
MW614.94 g/mol
LogP5.82
Rot. Bonds6

About [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;dihydrochloride

[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;dihydrochloride (PubChem CID 87826298) has the molecular formula C27H34Cl3F4N3O2 and a molecular weight of 614.94 g/mol. Its IUPAC name is [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
PubChem CID87826298
Molecular FormulaC27H34Cl3F4N3O2
Molecular Weight614.94 g/mol
Exact Mass613.17
IUPAC Name[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
SMILESCC1CN(CCN2CCN(C(=O)c3cc(F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(Cl)cc3)C2)CC(C)O1.Cl.Cl
InChIInChI=1S/C27H32ClF4N3O2.2ClH/c1-18-15-34(16-19(2)37-18)8-7-33-9-10-35(25(17-33)11-20-3-5-23(28)6-4-20)26(36)21-12-22(27(30,31)32)14-24(29)13-21;;/h3-6,12-14,18-19,25H,7-11,15-17H2,1-2H3;2*1H/t18?,19?,25-;;/m1../s1
InChIKeyLOAMKOZMSMAQEZ-HOBRZZJPSA-N
XLogP5.82
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.94
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;dihydrochloride with MolForge

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Related Compounds

[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-[(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-[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
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-one
CID 90719624
[(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
[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 91102171
[(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-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 87827936
[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
[(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
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone
CID 87825380
[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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The IUPAC name of [(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) is [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The canonical SMILES for [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;dihydrochloride is CC1CN(CCN2CCN(C(=O)c3cc(F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(Cl)cc3)C2)CC(C)O1.Cl.Cl.
What is the InChIKey of [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The InChIKey is LOAMKOZMSMAQEZ-HOBRZZJPSA-N. The full InChI is InChI=1S/C27H32ClF4N3O2.2ClH/c1-18-15-34(16-19(2)37-18)8-7-33-9-10-35(25(17-33)11-20-3-5-23(28)6-4-20)26(36)21-12-22(27(30,31)32)14-24(29)13-21;;/h3-6,12-14,18-19,25H,7-11,15-17H2,1-2H3;2*1H/t18?,19?,25-;;/m1../s1.
What are the key properties of [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;dihydrochloride has a molecular weight of 614.94 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 87826298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).