2-(4-fluorophenoxy)-1-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone

C25H29FN2O4 — CID 53150393

IUPAC2-(4-fluorophenoxy)-1-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCC(COc2ccc(C(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C25H29FN2O4/c26-21-5-9-23(10-6-21)32-18-24(29)27-15-11-19(12-16-27)17-31-22-7-3-20(4-8-22)25(30)28-13-1-2-14-28/h3-10,19H,1-2,11-18H2
InChIKeyKXABZCQJNGBHFE-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.76
Rot. Bonds7

About 2-(4-fluorophenoxy)-1-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone

2-(4-fluorophenoxy)-1-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone (PubChem CID 53150393) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
PubChem CID53150393
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC Name2-(4-fluorophenoxy)-1-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCC(COc2ccc(C(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C25H29FN2O4/c26-21-5-9-23(10-6-21)32-18-24(29)27-15-11-19(12-16-27)17-31-22-7-3-20(4-8-22)25(30)28-13-1-2-14-28/h3-10,19H,1-2,11-18H2
InChIKeyKXABZCQJNGBHFE-UHFFFAOYSA-N
XLogP3.76
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 110639067
1-[4-[[4-(morpholine-4-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-phenoxyethanone
CID 53150450
1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone
CID 55397362
cyclohexyl-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone
CID 53150344
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
1-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]ethanone
CID 28916794
[4-[[(3S)-1-(4-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 95097674
[4-[[1-(4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 50846223
(3,5-dimethoxyphenyl)-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 110411665
[4-[[1-(2-chlorobenzoyl)piperidin-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 53150391
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 121022722
[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 110411687

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone (CID 53150393) is 2-(4-fluorophenoxy)-1-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone is O=C(COc1ccc(F)cc1)N1CCC(COc2ccc(C(=O)N3CCCC3)cc2)CC1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone?
The InChIKey is KXABZCQJNGBHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4/c26-21-5-9-23(10-6-21)32-18-24(29)27-15-11-19(12-16-27)17-31-22-7-3-20(4-8-22)25(30)28-13-1-2-14-28/h3-10,19H,1-2,11-18H2.
What are the key properties of 2-(4-fluorophenoxy)-1-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone?
2-(4-fluorophenoxy)-1-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone has a molecular weight of 440.52 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 53150393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).