2-[(2S)-4-[[2-(3-chlorophenoxy)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

C31H35ClFN3O4 — CID 124953234

IUPAC2-[(2S)-4-[[2-(3-chlorophenoxy)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CN(Cc3ccccc3Oc3cccc(Cl)c3)CCO2)CC1
InChIInChI=1S/C31H35ClFN3O4/c1-34-13-15-36(16-14-34)30(37)20-31(23-38-27-11-9-26(33)10-12-27)22-35(17-18-39-31)21-24-5-2-3-8-29(24)40-28-7-4-6-25(32)19-28/h2-12,19H,13-18,20-23H2,1H3/t31-/m0/s1
InChIKeyDUBJSNZLCBGLNR-HKBQPEDESA-N
MW568.09 g/mol
LogP5.09
Rot. Bonds9

About 2-[(2S)-4-[[2-(3-chlorophenoxy)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[(2S)-4-[[2-(3-chlorophenoxy)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 124953234) has the molecular formula C31H35ClFN3O4 and a molecular weight of 568.09 g/mol. Its IUPAC name is 2-[(2S)-4-[[2-(3-chlorophenoxy)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2S)-4-[[2-(3-chlorophenoxy)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID124953234
Molecular FormulaC31H35ClFN3O4
Molecular Weight568.09 g/mol
Exact Mass567.23
IUPAC Name2-[(2S)-4-[[2-(3-chlorophenoxy)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CN(Cc3ccccc3Oc3cccc(Cl)c3)CCO2)CC1
InChIInChI=1S/C31H35ClFN3O4/c1-34-13-15-36(16-14-34)30(37)20-31(23-38-27-11-9-26(33)10-12-27)22-35(17-18-39-31)21-24-5-2-3-8-29(24)40-28-7-4-6-25(32)19-28/h2-12,19H,13-18,20-23H2,1H3/t31-/m0/s1
InChIKeyDUBJSNZLCBGLNR-HKBQPEDESA-N
XLogP5.09
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.09
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(4-chlorophenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081817
2-[(2S)-2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 124988417
2-[(2R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125004027
2-[2-[(4-fluorophenoxy)methyl]-4-[(1-methylindol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082161
2-[(2R)-2-[(4-fluorophenoxy)methyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124949184
2-[2-[(4-fluorophenoxy)methyl]-4-(pyridin-3-ylmethyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082173
2-[2-[(3-chlorophenoxy)methyl]-4-(2,4-difluorobenzoyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081322
2-[4-[(1-ethylimidazol-2-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082166
2-[2-[(4-chlorophenoxy)methyl]-4-[(2,5-difluorophenyl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132773624
2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124957656
2-[(2R)-2-[(4-fluorophenoxy)methyl]-4-[(2-methyl-1,3-oxazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125012113
2-[4-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082188

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[[2-(3-chlorophenoxy)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(2S)-4-[[2-(3-chlorophenoxy)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 124953234) is 2-[(2S)-4-[[2-(3-chlorophenoxy)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(2S)-4-[[2-(3-chlorophenoxy)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(2S)-4-[[2-(3-chlorophenoxy)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CN(Cc3ccccc3Oc3cccc(Cl)c3)CCO2)CC1.
What is the InChIKey of 2-[(2S)-4-[[2-(3-chlorophenoxy)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is DUBJSNZLCBGLNR-HKBQPEDESA-N. The full InChI is InChI=1S/C31H35ClFN3O4/c1-34-13-15-36(16-14-34)30(37)20-31(23-38-27-11-9-26(33)10-12-27)22-35(17-18-39-31)21-24-5-2-3-8-29(24)40-28-7-4-6-25(32)19-28/h2-12,19H,13-18,20-23H2,1H3/t31-/m0/s1.
What are the key properties of 2-[(2S)-4-[[2-(3-chlorophenoxy)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(2S)-4-[[2-(3-chlorophenoxy)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 568.09 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[[2-(3-chlorophenoxy)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 124953234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).