3-(4-fluorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(phenoxymethyl)piperidin-1-yl]propan-1-one

C28H36FN3O3 — CID 110081767

IUPAC3-(4-fluorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(phenoxymethyl)piperidin-1-yl]propan-1-one
SMILESCN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)CCc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C28H36FN3O3/c1-30-17-19-32(20-18-30)27(34)21-28(22-35-25-5-3-2-4-6-25)13-15-31(16-14-28)26(33)12-9-23-7-10-24(29)11-8-23/h2-8,10-11H,9,12-22H2,1H3
InChIKeyYOZXFXUUWZFNPC-UHFFFAOYSA-N
MW481.61 g/mol
LogP3.61
Rot. Bonds8

About 3-(4-fluorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(phenoxymethyl)piperidin-1-yl]propan-1-one

3-(4-fluorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(phenoxymethyl)piperidin-1-yl]propan-1-one (PubChem CID 110081767) has the molecular formula C28H36FN3O3 and a molecular weight of 481.61 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(phenoxymethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(phenoxymethyl)piperidin-1-yl]propan-1-one
PubChem CID110081767
Molecular FormulaC28H36FN3O3
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name3-(4-fluorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(phenoxymethyl)piperidin-1-yl]propan-1-one
SMILESCN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)CCc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C28H36FN3O3/c1-30-17-19-32(20-18-30)27(34)21-28(22-35-25-5-3-2-4-6-25)13-15-31(16-14-28)26(33)12-9-23-7-10-24(29)11-8-23/h2-8,10-11H,9,12-22H2,1H3
InChIKeyYOZXFXUUWZFNPC-UHFFFAOYSA-N
XLogP3.61
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080101
2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 155990459
2-[(3S)-1-(4-fluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124971564
2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080097
1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pentan-1-one
CID 125017275
1-[4-[(4-fluorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one
CID 110081062
2-[1-(4-fluoro-2-methylphenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081300
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944
2-[1-(2-fluorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081498
2-[1-(3-methoxyphenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 155990467
1-[3-(4-fluorophenyl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123576
2-[3-[(4-fluorophenoxy)methyl]-1-[3-(4-fluorophenyl)propanoyl]piperidin-3-yl]acetamide
CID 110080337

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(phenoxymethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(phenoxymethyl)piperidin-1-yl]propan-1-one (CID 110081767) is 3-(4-fluorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(phenoxymethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(phenoxymethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(phenoxymethyl)piperidin-1-yl]propan-1-one is CN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)CCc3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(phenoxymethyl)piperidin-1-yl]propan-1-one?
The InChIKey is YOZXFXUUWZFNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O3/c1-30-17-19-32(20-18-30)27(34)21-28(22-35-25-5-3-2-4-6-25)13-15-31(16-14-28)26(33)12-9-23-7-10-24(29)11-8-23/h2-8,10-11H,9,12-22H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(phenoxymethyl)piperidin-1-yl]propan-1-one?
3-(4-fluorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(phenoxymethyl)piperidin-1-yl]propan-1-one has a molecular weight of 481.61 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(phenoxymethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110081767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).