[3-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone

C24H26ClFN2O3 — CID 50846654

IUPAC[3-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cccc(OCC2CCCN(C(=O)c3cc(F)ccc3Cl)C2)c1)N1CCCC1
InChIInChI=1S/C24H26ClFN2O3/c25-22-9-8-19(26)14-21(22)24(30)28-12-4-5-17(15-28)16-31-20-7-3-6-18(13-20)23(29)27-10-1-2-11-27/h3,6-9,13-14,17H,1-2,4-5,10-12,15-16H2
InChIKeyTXGKNTDIHRCZFJ-UHFFFAOYSA-N
MW444.93 g/mol
LogP4.65
Rot. Bonds5

About [3-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone

[3-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 50846654) has the molecular formula C24H26ClFN2O3 and a molecular weight of 444.93 g/mol. Its IUPAC name is [3-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID50846654
Molecular FormulaC24H26ClFN2O3
Molecular Weight444.93 g/mol
Exact Mass444.16
IUPAC Name[3-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cccc(OCC2CCCN(C(=O)c3cc(F)ccc3Cl)C2)c1)N1CCCC1
InChIInChI=1S/C24H26ClFN2O3/c25-22-9-8-19(26)14-21(22)24(30)28-12-4-5-17(15-28)16-31-20-7-3-6-18(13-20)23(29)27-10-1-2-11-27/h3,6-9,13-14,17H,1-2,4-5,10-12,15-16H2
InChIKeyTXGKNTDIHRCZFJ-UHFFFAOYSA-N
XLogP4.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

[3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone
CID 92900752
(3-fluorophenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 110638403
[3-[[1-(2-methylbenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 50847103
2-(2-chlorophenyl)-1-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 92900858
4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile
CID 92900885
4-[(3S)-3-[[3-(piperidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile
CID 92900771
[3-(cyclopentylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 126671401
[4-[[(3R)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone
CID 95097466
[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone
CID 95885966
[(2S)-oxolan-2-yl]-[(3R)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone
CID 92900912
[(2S)-oxolan-2-yl]-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone
CID 92900914
2-ethoxy-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 50846653

Frequently Asked Questions

What is the IUPAC name of [3-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone (CID 50846654) is [3-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1cccc(OCC2CCCN(C(=O)c3cc(F)ccc3Cl)C2)c1)N1CCCC1.
What is the InChIKey of [3-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is TXGKNTDIHRCZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O3/c25-22-9-8-19(26)14-21(22)24(30)28-12-4-5-17(15-28)16-31-20-7-3-6-18(13-20)23(29)27-10-1-2-11-27/h3,6-9,13-14,17H,1-2,4-5,10-12,15-16H2.
What are the key properties of [3-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone?
[3-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 444.93 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 50846654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).