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

C27H32ClFN2O4 — CID 110080220

IUPAC2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(CC1(COc2ccc(F)cc2)CCCN(C(=O)COc2ccc(Cl)cc2)C1)N1CCCCC1
InChIInChI=1S/C27H32ClFN2O4/c28-21-5-9-23(10-6-21)34-18-26(33)31-16-4-13-27(19-31,17-25(32)30-14-2-1-3-15-30)20-35-24-11-7-22(29)8-12-24/h5-12H,1-4,13-20H2
InChIKeyGQQHSWQLSOONIF-UHFFFAOYSA-N
MW503.01 g/mol
LogP4.95
Rot. Bonds8

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

2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 110080220) has the molecular formula C27H32ClFN2O4 and a molecular weight of 503.01 g/mol. Its IUPAC name is 2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID110080220
Molecular FormulaC27H32ClFN2O4
Molecular Weight503.01 g/mol
Exact Mass502.20
IUPAC Name2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(CC1(COc2ccc(F)cc2)CCCN(C(=O)COc2ccc(Cl)cc2)C1)N1CCCCC1
InChIInChI=1S/C27H32ClFN2O4/c28-21-5-9-23(10-6-21)34-18-26(33)31-16-4-13-27(19-31,17-25(32)30-14-2-1-3-15-30)20-35-24-11-7-22(29)8-12-24/h5-12H,1-4,13-20H2
InChIKeyGQQHSWQLSOONIF-UHFFFAOYSA-N
XLogP4.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.01
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125010185
2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124990225
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125004167
2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080615
2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080234
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124990759
2-[(3R)-1-(2-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124992143
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124953199
1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 124949193
2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080892
2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125013729
2-(2-chloro-6-fluorophenyl)-1-[3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]ethanone
CID 110080323

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone (CID 110080220) is 2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone is O=C(CC1(COc2ccc(F)cc2)CCCN(C(=O)COc2ccc(Cl)cc2)C1)N1CCCCC1.
What is the InChIKey of 2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is GQQHSWQLSOONIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN2O4/c28-21-5-9-23(10-6-21)34-18-26(33)31-16-4-13-27(19-31,17-25(32)30-14-2-1-3-15-30)20-35-24-11-7-22(29)8-12-24/h5-12H,1-4,13-20H2.
What are the key properties of 2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 503.01 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110080220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).