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

C25H36FN5O3 — CID 124975176

IUPAC2-[(2S)-2-[(4-fluorophenoxy)methyl]-4-[(2-propan-2-ylpyrazol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(C)n1nccc1CN1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C25H36FN5O3/c1-20(2)31-22(8-9-27-31)17-29-14-15-34-25(18-29,19-33-23-6-4-21(26)5-7-23)16-24(32)30-12-10-28(3)11-13-30/h4-9,20H,10-19H2,1-3H3/t25-/m0/s1
InChIKeyKVZBFCFYWTWMJV-VWLOTQADSA-N
MW473.59 g/mol
LogP2.42
Rot. Bonds8

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

2-[(2S)-2-[(4-fluorophenoxy)methyl]-4-[(2-propan-2-ylpyrazol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 124975176) has the molecular formula C25H36FN5O3 and a molecular weight of 473.59 g/mol. Its IUPAC name is 2-[(2S)-2-[(4-fluorophenoxy)methyl]-4-[(2-propan-2-ylpyrazol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2S)-2-[(4-fluorophenoxy)methyl]-4-[(2-propan-2-ylpyrazol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID124975176
Molecular FormulaC25H36FN5O3
Molecular Weight473.59 g/mol
Exact Mass473.28
IUPAC Name2-[(2S)-2-[(4-fluorophenoxy)methyl]-4-[(2-propan-2-ylpyrazol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(C)n1nccc1CN1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C25H36FN5O3/c1-20(2)31-22(8-9-27-31)17-29-14-15-34-25(18-29,19-33-23-6-4-21(26)5-7-23)16-24(32)30-12-10-28(3)11-13-30/h4-9,20H,10-19H2,1-3H3/t25-/m0/s1
InChIKeyKVZBFCFYWTWMJV-VWLOTQADSA-N
XLogP2.42
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(2S)-2-[(4-fluorophenoxy)methyl]-4-[(2-propan-2-ylpyrazol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

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-fluorophenoxy)methyl]-4-(pyridin-3-ylmethyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082173
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-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124987794
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-[4-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082188
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-[(2S)-4-[[2-(3-chlorophenoxy)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124953234
2-[2-[(4-chlorophenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081835
2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081818
2-[2-[(4-fluorophenoxy)methyl]-4-[(3-hydroxyphenyl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132772645

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(4-fluorophenoxy)methyl]-4-[(2-propan-2-ylpyrazol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(2S)-2-[(4-fluorophenoxy)methyl]-4-[(2-propan-2-ylpyrazol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 124975176) is 2-[(2S)-2-[(4-fluorophenoxy)methyl]-4-[(2-propan-2-ylpyrazol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(2S)-2-[(4-fluorophenoxy)methyl]-4-[(2-propan-2-ylpyrazol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(2S)-2-[(4-fluorophenoxy)methyl]-4-[(2-propan-2-ylpyrazol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is CC(C)n1nccc1CN1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1.
What is the InChIKey of 2-[(2S)-2-[(4-fluorophenoxy)methyl]-4-[(2-propan-2-ylpyrazol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is KVZBFCFYWTWMJV-VWLOTQADSA-N. The full InChI is InChI=1S/C25H36FN5O3/c1-20(2)31-22(8-9-27-31)17-29-14-15-34-25(18-29,19-33-23-6-4-21(26)5-7-23)16-24(32)30-12-10-28(3)11-13-30/h4-9,20H,10-19H2,1-3H3/t25-/m0/s1.
What are the key properties of 2-[(2S)-2-[(4-fluorophenoxy)methyl]-4-[(2-propan-2-ylpyrazol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(2S)-2-[(4-fluorophenoxy)methyl]-4-[(2-propan-2-ylpyrazol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 473.59 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(4-fluorophenoxy)methyl]-4-[(2-propan-2-ylpyrazol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 124975176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).