2-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone

C26H31ClFN3O3 — CID 110080101

IUPAC2-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C26H31ClFN3O3/c1-29-14-16-30(17-15-29)24(32)18-26(19-34-23-8-4-21(27)5-9-23)10-12-31(13-11-26)25(33)20-2-6-22(28)7-3-20/h2-9H,10-19H2,1H3
InChIKeyWARXEQIYKDEFGZ-UHFFFAOYSA-N
MW488.00 g/mol
LogP3.94
Rot. Bonds6

About 2-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110080101) has the molecular formula C26H31ClFN3O3 and a molecular weight of 488.00 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110080101
Molecular FormulaC26H31ClFN3O3
Molecular Weight488.00 g/mol
Exact Mass487.20
IUPAC Name2-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C26H31ClFN3O3/c1-29-14-16-30(17-15-29)24(32)18-26(19-34-23-8-4-21(27)5-9-23)10-12-31(13-11-26)25(33)20-2-6-22(28)7-3-20/h2-9H,10-19H2,1H3
InChIKeyWARXEQIYKDEFGZ-UHFFFAOYSA-N
XLogP3.94
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.00
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080097
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080830
2-[4-[(4-chlorophenoxy)methyl]-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080130
2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124980872
3-(4-fluorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 110081767
2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 155990459
2-[4-[(3-chlorophenoxy)methyl]-1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079815
2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080610
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125025759
2-[4-[(4-chlorophenoxy)methyl]-1-(4-ethylbenzoyl)piperidin-4-yl]acetamide
CID 110080046
2-[1-(4-fluoro-2-methylphenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081300
2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080615

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110080101) is 2-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 2-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is WARXEQIYKDEFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN3O3/c1-29-14-16-30(17-15-29)24(32)18-26(19-34-23-8-4-21(27)5-9-23)10-12-31(13-11-26)25(33)20-2-6-22(28)7-3-20/h2-9H,10-19H2,1H3.
What are the key properties of 2-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 488.00 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110080101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).