2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone

C27H33ClFN3O4 — CID 110080097

IUPAC2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)COc3cccc(F)c3)CC2)CC1
InChIInChI=1S/C27H33ClFN3O4/c1-30-13-15-32(16-14-30)25(33)18-27(20-36-23-7-5-21(28)6-8-23)9-11-31(12-10-27)26(34)19-35-24-4-2-3-22(29)17-24/h2-8,17H,9-16,18-20H2,1H3
InChIKeyKCXIUVJRTJWMQK-UHFFFAOYSA-N
MW518.03 g/mol
LogP3.71
Rot. Bonds8

About 2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110080097) has the molecular formula C27H33ClFN3O4 and a molecular weight of 518.03 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110080097
Molecular FormulaC27H33ClFN3O4
Molecular Weight518.03 g/mol
Exact Mass517.21
IUPAC Name2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)COc3cccc(F)c3)CC2)CC1
InChIInChI=1S/C27H33ClFN3O4/c1-30-13-15-32(16-14-30)25(33)18-27(20-36-23-7-5-21(28)6-8-23)9-11-31(12-10-27)26(34)19-35-24-4-2-3-22(29)17-24/h2-8,17H,9-16,18-20H2,1H3
InChIKeyKCXIUVJRTJWMQK-UHFFFAOYSA-N
XLogP3.71
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.03
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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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-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080615
2-[4-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110079736
2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 155990459
2-[4-[(4-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110080455
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
3-(4-fluorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 110081767
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125004167
2-[4-[(3-chlorophenoxy)methyl]-1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079815
2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080220
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125025759
2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124980872

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110080097) is 2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)COc3cccc(F)c3)CC2)CC1.
What is the InChIKey of 2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is KCXIUVJRTJWMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN3O4/c1-30-13-15-32(16-14-30)25(33)18-27(20-36-23-7-5-21(28)6-8-23)9-11-31(12-10-27)26(34)19-35-24-4-2-3-22(29)17-24/h2-8,17H,9-16,18-20H2,1H3.
What are the key properties of 2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 518.03 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110080097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).