(2R)-1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-phenylbutan-1-one

C29H37FN2O3 — CID 125015134

IUPAC(2R)-1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCC[C@@](COc2ccc(F)cc2)(CC(=O)N2CCCCC2)C1)c1ccccc1
InChIInChI=1S/C29H37FN2O3/c1-2-26(23-10-5-3-6-11-23)28(34)32-19-9-16-29(21-32,20-27(33)31-17-7-4-8-18-31)22-35-25-14-12-24(30)13-15-25/h3,5-6,10-15,26H,2,4,7-9,16-22H2,1H3/t26-,29-/m1/s1
InChIKeyWRHPDEDLNMLPBL-GGXMVOPNSA-N
MW480.62 g/mol
LogP5.41
Rot. Bonds8

About (2R)-1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-phenylbutan-1-one

(2R)-1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-phenylbutan-1-one (PubChem CID 125015134) has the molecular formula C29H37FN2O3 and a molecular weight of 480.62 g/mol. Its IUPAC name is (2R)-1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-phenylbutan-1-one
PubChem CID125015134
Molecular FormulaC29H37FN2O3
Molecular Weight480.62 g/mol
Exact Mass480.28
IUPAC Name(2R)-1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCC[C@@](COc2ccc(F)cc2)(CC(=O)N2CCCCC2)C1)c1ccccc1
InChIInChI=1S/C29H37FN2O3/c1-2-26(23-10-5-3-6-11-23)28(34)32-19-9-16-29(21-32,20-27(33)31-17-7-4-8-18-31)22-35-25-14-12-24(30)13-15-25/h3,5-6,10-15,26H,2,4,7-9,16-22H2,1H3/t26-,29-/m1/s1
InChIKeyWRHPDEDLNMLPBL-GGXMVOPNSA-N
XLogP5.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-phenylbutan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 124966274
(2R)-1-[(3R)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 125010577
(2R)-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 125010579
(2R)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 124962429
2-[(3R)-1-(2-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124992143
2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080234
2-[4-[(4-fluorophenoxy)methyl]-1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]acetamide
CID 124950616
3-methyl-1-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 124945844
2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125026391
2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080220
1-[3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one
CID 110081460
1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one
CID 125023527

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2R)-1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-phenylbutan-1-one (CID 125015134) is (2R)-1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2R)-1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2R)-1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-phenylbutan-1-one is CC[C@@H](C(=O)N1CCC[C@@](COc2ccc(F)cc2)(CC(=O)N2CCCCC2)C1)c1ccccc1.
What is the InChIKey of (2R)-1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-phenylbutan-1-one?
The InChIKey is WRHPDEDLNMLPBL-GGXMVOPNSA-N. The full InChI is InChI=1S/C29H37FN2O3/c1-2-26(23-10-5-3-6-11-23)28(34)32-19-9-16-29(21-32,20-27(33)31-17-7-4-8-18-31)22-35-25-14-12-24(30)13-15-25/h3,5-6,10-15,26H,2,4,7-9,16-22H2,1H3/t26-,29-/m1/s1.
What are the key properties of (2R)-1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-phenylbutan-1-one?
(2R)-1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-phenylbutan-1-one has a molecular weight of 480.62 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 125015134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).