[2-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone

C21H30F3N3O4 — CID 139928019

IUPAC[2-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCOC[C@@H]1CN(CCC2CNCCN2C(=O)c2cc(OC)cc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C21H30F3N3O4/c1-29-14-19-13-26(7-8-31-19)5-3-17-12-25-4-6-27(17)20(28)15-9-16(21(22,23)24)11-18(10-15)30-2/h9-11,17,19,25H,3-8,12-14H2,1-2H3/t17?,19-/m0/s1
InChIKeyLRHMYMDZSJRPQE-NNBQYGFHSA-N
MW445.48 g/mol
LogP1.87
Rot. Bonds7

About [2-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone

[2-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (PubChem CID 139928019) has the molecular formula C21H30F3N3O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is [2-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
PubChem CID139928019
Molecular FormulaC21H30F3N3O4
Molecular Weight445.48 g/mol
Exact Mass445.22
IUPAC Name[2-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCOC[C@@H]1CN(CCC2CNCCN2C(=O)c2cc(OC)cc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C21H30F3N3O4/c1-29-14-19-13-26(7-8-31-19)5-3-17-12-25-4-6-27(17)20(28)15-9-16(21(22,23)24)11-18(10-15)30-2/h9-11,17,19,25H,3-8,12-14H2,1-2H3/t17?,19-/m0/s1
InChIKeyLRHMYMDZSJRPQE-NNBQYGFHSA-N
XLogP1.87
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[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)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 69416873
[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-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
[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
CID 69418728
CID 69418728
[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-[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
[(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)-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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (CID 139928019) is [2-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is COC[C@@H]1CN(CCC2CNCCN2C(=O)c2cc(OC)cc(C(F)(F)F)c2)CCO1.
What is the InChIKey of [2-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is LRHMYMDZSJRPQE-NNBQYGFHSA-N. The full InChI is InChI=1S/C21H30F3N3O4/c1-29-14-19-13-26(7-8-31-19)5-3-17-12-25-4-6-27(17)20(28)15-9-16(21(22,23)24)11-18(10-15)30-2/h9-11,17,19,25H,3-8,12-14H2,1-2H3/t17?,19-/m0/s1.
What are the key properties of [2-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
[2-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 445.48 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 139928019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).