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

C26H30F2N2O3 — CID 124992143

IUPAC2-[(3R)-1-(2-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)c2ccccc2F)C1)N1CCCCC1
InChIInChI=1S/C26H30F2N2O3/c27-20-9-11-21(12-10-20)33-19-26(17-24(31)29-14-4-1-5-15-29)13-6-16-30(18-26)25(32)22-7-2-3-8-23(22)28/h2-3,7-12H,1,4-6,13-19H2/t26-/m1/s1
InChIKeyPOJMIFPOZIIMRA-AREMUKBSSA-N
MW456.53 g/mol
LogP4.67
Rot. Bonds6

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

2-[(3R)-1-(2-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 124992143) has the molecular formula C26H30F2N2O3 and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-[(3R)-1-(2-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3R)-1-(2-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID124992143
Molecular FormulaC26H30F2N2O3
Molecular Weight456.53 g/mol
Exact Mass456.22
IUPAC Name2-[(3R)-1-(2-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)c2ccccc2F)C1)N1CCCCC1
InChIInChI=1S/C26H30F2N2O3/c27-20-9-11-21(12-10-20)33-19-26(17-24(31)29-14-4-1-5-15-29)13-6-16-30(18-26)25(32)22-7-2-3-8-23(22)28/h2-3,7-12H,1,4-6,13-19H2/t26-/m1/s1
InChIKeyPOJMIFPOZIIMRA-AREMUKBSSA-N
XLogP4.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080234
2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125026391
2-[1-(2-fluorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081498
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125025759
2-[1-(2,4-difluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080289
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-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080220
2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124978735
(2R)-1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 125015134
2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorobenzoyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080741
2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125013729

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3R)-1-(2-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone (CID 124992143) is 2-[(3R)-1-(2-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3R)-1-(2-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3R)-1-(2-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone is O=C(C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)c2ccccc2F)C1)N1CCCCC1.
What is the InChIKey of 2-[(3R)-1-(2-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is POJMIFPOZIIMRA-AREMUKBSSA-N. The full InChI is InChI=1S/C26H30F2N2O3/c27-20-9-11-21(12-10-20)33-19-26(17-24(31)29-14-4-1-5-15-29)13-6-16-30(18-26)25(32)22-7-2-3-8-23(22)28/h2-3,7-12H,1,4-6,13-19H2/t26-/m1/s1.
What are the key properties of 2-[(3R)-1-(2-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
2-[(3R)-1-(2-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 456.53 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 124992143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).