[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2S,5S)-2-(methoxymethyl)-5-methylmorpholin-4-yl]ethyl]piperazin-1-yl]methanone

C30H37F6N3O4 — CID 87826534

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2S,5S)-2-(methoxymethyl)-5-methylmorpholin-4-yl]ethyl]piperazin-1-yl]methanone
SMILESCOC[C@@H]1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccc(C)c(O)c3)C2)[C@@H](C)CO1
InChIInChI=1S/C30H37F6N3O4/c1-19-4-5-21(11-27(19)40)10-25-15-37(6-8-38-16-26(18-42-3)43-17-20(38)2)7-9-39(25)28(41)22-12-23(29(31,32)33)14-24(13-22)30(34,35)36/h4-5,11-14,20,25-26,40H,6-10,15-18H2,1-3H3/t20-,25?,26-/m0/s1
InChIKeyGDWRQQVJTUNKLC-NSVYTFCXSA-N
MW617.63 g/mol
LogP4.84
Rot. Bonds8

About [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2S,5S)-2-(methoxymethyl)-5-methylmorpholin-4-yl]ethyl]piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2S,5S)-2-(methoxymethyl)-5-methylmorpholin-4-yl]ethyl]piperazin-1-yl]methanone (PubChem CID 87826534) has the molecular formula C30H37F6N3O4 and a molecular weight of 617.63 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2S,5S)-2-(methoxymethyl)-5-methylmorpholin-4-yl]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2S,5S)-2-(methoxymethyl)-5-methylmorpholin-4-yl]ethyl]piperazin-1-yl]methanone
PubChem CID87826534
Molecular FormulaC30H37F6N3O4
Molecular Weight617.63 g/mol
Exact Mass617.27
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2S,5S)-2-(methoxymethyl)-5-methylmorpholin-4-yl]ethyl]piperazin-1-yl]methanone
SMILESCOC[C@@H]1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccc(C)c(O)c3)C2)[C@@H](C)CO1
InChIInChI=1S/C30H37F6N3O4/c1-19-4-5-21(11-27(19)40)10-25-15-37(6-8-38-16-26(18-42-3)43-17-20(38)2)7-9-39(25)28(41)22-12-23(29(31,32)33)14-24(13-22)30(34,35)36/h4-5,11-14,20,25-26,40H,6-10,15-18H2,1-3H3/t20-,25?,26-/m0/s1
InChIKeyGDWRQQVJTUNKLC-NSVYTFCXSA-N
XLogP4.84
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.63
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2S,5S)-2-(methoxymethyl)-5-methylmorpholin-4-yl]ethyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[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
[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)-4-[2-[(3S,5R)-3,5-dimethylmorpholin-4-yl]ethyl]-2-[(3-hydroxy-4-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 87827112
[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)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)-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-[(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-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 87848277
[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-[2-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone;dihydrochloride
CID 22342836
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[(3S)-3-(hydroxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 87947233
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone
CID 57193823

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2S,5S)-2-(methoxymethyl)-5-methylmorpholin-4-yl]ethyl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2S,5S)-2-(methoxymethyl)-5-methylmorpholin-4-yl]ethyl]piperazin-1-yl]methanone (CID 87826534) is [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2S,5S)-2-(methoxymethyl)-5-methylmorpholin-4-yl]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2S,5S)-2-(methoxymethyl)-5-methylmorpholin-4-yl]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2S,5S)-2-(methoxymethyl)-5-methylmorpholin-4-yl]ethyl]piperazin-1-yl]methanone is COC[C@@H]1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccc(C)c(O)c3)C2)[C@@H](C)CO1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2S,5S)-2-(methoxymethyl)-5-methylmorpholin-4-yl]ethyl]piperazin-1-yl]methanone?
The InChIKey is GDWRQQVJTUNKLC-NSVYTFCXSA-N. The full InChI is InChI=1S/C30H37F6N3O4/c1-19-4-5-21(11-27(19)40)10-25-15-37(6-8-38-16-26(18-42-3)43-17-20(38)2)7-9-39(25)28(41)22-12-23(29(31,32)33)14-24(13-22)30(34,35)36/h4-5,11-14,20,25-26,40H,6-10,15-18H2,1-3H3/t20-,25?,26-/m0/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2S,5S)-2-(methoxymethyl)-5-methylmorpholin-4-yl]ethyl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2S,5S)-2-(methoxymethyl)-5-methylmorpholin-4-yl]ethyl]piperazin-1-yl]methanone has a molecular weight of 617.63 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2S,5S)-2-(methoxymethyl)-5-methylmorpholin-4-yl]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87826534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).