2-[4-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

C27H40FN5O3 — CID 110082188

IUPAC2-[4-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCCCn1cc(CN2CCOC(COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)c(C)n1
InChIInChI=1S/C27H40FN5O3/c1-4-5-10-33-19-23(22(2)29-33)18-31-15-16-36-27(20-31,21-35-25-8-6-24(28)7-9-25)17-26(34)32-13-11-30(3)12-14-32/h6-9,19H,4-5,10-18,20-21H2,1-3H3
InChIKeyHKIYMQIMPWSLLB-UHFFFAOYSA-N
MW501.65 g/mol
LogP2.94
Rot. Bonds10

About 2-[4-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110082188) has the molecular formula C27H40FN5O3 and a molecular weight of 501.65 g/mol. Its IUPAC name is 2-[4-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110082188
Molecular FormulaC27H40FN5O3
Molecular Weight501.65 g/mol
Exact Mass501.31
IUPAC Name2-[4-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCCCn1cc(CN2CCOC(COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)c(C)n1
InChIInChI=1S/C27H40FN5O3/c1-4-5-10-33-19-23(22(2)29-33)18-31-15-16-36-27(20-31,21-35-25-8-6-24(28)7-9-25)17-26(34)32-13-11-30(3)12-14-32/h6-9,19H,4-5,10-18,20-21H2,1-3H3
InChIKeyHKIYMQIMPWSLLB-UHFFFAOYSA-N
XLogP2.94
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[(4-chlorophenoxy)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081849
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-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-[(1-methylindol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082161
2-[2-[(4-fluorophenoxy)methyl]-4-(pyridin-3-ylmethyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082173
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)-2-[(4-fluorophenoxy)methyl]-4-[(2-propan-2-ylpyrazol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124975176
2-[(2R)-2-[(4-fluorophenoxy)methyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124949184
2-[(2S)-4-[[2-(3-chlorophenoxy)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124953234
2-[1-[(1-butyl-3-methylpyrazol-4-yl)methyl]-3-[(4-chloro-3-methylphenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082094
2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081818
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110082188) is 2-[4-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is CCCCn1cc(CN2CCOC(COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)c(C)n1.
What is the InChIKey of 2-[4-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is HKIYMQIMPWSLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FN5O3/c1-4-5-10-33-19-23(22(2)29-33)18-31-15-16-36-27(20-31,21-35-25-8-6-24(28)7-9-25)17-26(34)32-13-11-30(3)12-14-32/h6-9,19H,4-5,10-18,20-21H2,1-3H3.
What are the key properties of 2-[4-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 501.65 g/mol, XLogP of 2.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110082188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).