[3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone

C25H29ClN2O3 — CID 92900752

IUPAC[3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(OC[C@H]2CCCN(C(=O)c3cccc(Cl)c3)C2)c1)N1CCCCC1
InChIInChI=1S/C25H29ClN2O3/c26-22-10-4-8-20(15-22)25(30)28-14-6-7-19(17-28)18-31-23-11-5-9-21(16-23)24(29)27-12-2-1-3-13-27/h4-5,8-11,15-16,19H,1-3,6-7,12-14,17-18H2/t19-/m0/s1
InChIKeyKSFKXNZVTAUYPJ-IBGZPJMESA-N
MW440.97 g/mol
LogP4.90
Rot. Bonds5

About [3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone

[3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone (PubChem CID 92900752) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is [3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone
PubChem CID92900752
Molecular FormulaC25H29ClN2O3
Molecular Weight440.97 g/mol
Exact Mass440.19
IUPAC Name[3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(OC[C@H]2CCCN(C(=O)c3cccc(Cl)c3)C2)c1)N1CCCCC1
InChIInChI=1S/C25H29ClN2O3/c26-22-10-4-8-20(15-22)25(30)28-14-6-7-19(17-28)18-31-23-11-5-9-21(16-23)24(29)27-12-2-1-3-13-27/h4-5,8-11,15-16,19H,1-3,6-7,12-14,17-18H2/t19-/m0/s1
InChIKeyKSFKXNZVTAUYPJ-IBGZPJMESA-N
XLogP4.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[[(3R)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone
CID 95097466
4-[(3S)-3-[[3-(piperidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile
CID 92900771
[3-(cyclopentylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 126671401
4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile
CID 92900885
[3-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 50846654
2-(2-chlorophenyl)-1-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 92900858
[3-[[1-(2-methylbenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 50847103
[4-[[1-(3-chlorobenzoyl)piperidin-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 53150363
[(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
1-[(3R)-3-[[3-(piperidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 92900742

Frequently Asked Questions

What is the IUPAC name of [3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone (CID 92900752) is [3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone is O=C(c1cccc(OC[C@H]2CCCN(C(=O)c3cccc(Cl)c3)C2)c1)N1CCCCC1.
What is the InChIKey of [3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone?
The InChIKey is KSFKXNZVTAUYPJ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29ClN2O3/c26-22-10-4-8-20(15-22)25(30)28-14-6-7-19(17-28)18-31-23-11-5-9-21(16-23)24(29)27-12-2-1-3-13-27/h4-5,8-11,15-16,19H,1-3,6-7,12-14,17-18H2/t19-/m0/s1.
What are the key properties of [3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone?
[3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone has a molecular weight of 440.97 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 92900752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).