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

C26H30ClFN2O3 — CID 110080234

IUPAC2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(CC1(COc2ccc(F)cc2)CCCN(C(=O)c2ccccc2Cl)C1)N1CCCCC1
InChIInChI=1S/C26H30ClFN2O3/c27-23-8-3-2-7-22(23)25(32)30-16-6-13-26(18-30,17-24(31)29-14-4-1-5-15-29)19-33-21-11-9-20(28)10-12-21/h2-3,7-12H,1,4-6,13-19H2
InChIKeyVNHAJULBZLYTPY-UHFFFAOYSA-N
MW472.99 g/mol
LogP5.18
Rot. Bonds6

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

2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 110080234) has the molecular formula C26H30ClFN2O3 and a molecular weight of 472.99 g/mol. Its IUPAC name is 2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID110080234
Molecular FormulaC26H30ClFN2O3
Molecular Weight472.99 g/mol
Exact Mass472.19
IUPAC Name2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(CC1(COc2ccc(F)cc2)CCCN(C(=O)c2ccccc2Cl)C1)N1CCCCC1
InChIInChI=1S/C26H30ClFN2O3/c27-23-8-3-2-7-22(23)25(32)30-16-6-13-26(18-30,17-24(31)29-14-4-1-5-15-29)19-33-21-11-9-20(28)10-12-21/h2-3,7-12H,1,4-6,13-19H2
InChIKeyVNHAJULBZLYTPY-UHFFFAOYSA-N
XLogP5.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.99
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-1-(2-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124992143
2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125026391
2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124978735
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-[(3S)-1-(2-bromobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124983058
2-[3-(phenoxymethyl)-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081457
2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125013729
(2R)-1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 125015134
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124963761
2-[1-(2,4-difluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080289
2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorobenzoyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080741

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone (CID 110080234) is 2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone is O=C(CC1(COc2ccc(F)cc2)CCCN(C(=O)c2ccccc2Cl)C1)N1CCCCC1.
What is the InChIKey of 2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is VNHAJULBZLYTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN2O3/c27-23-8-3-2-7-22(23)25(32)30-16-6-13-26(18-30,17-24(31)29-14-4-1-5-15-29)19-33-21-11-9-20(28)10-12-21/h2-3,7-12H,1,4-6,13-19H2.
What are the key properties of 2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 472.99 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110080234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).