4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile

C25H27N3O3 — CID 92900885

IUPAC4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC[C@H](COc3cccc(C(=O)N4CCCC4)c3)C2)cc1
InChIInChI=1S/C25H27N3O3/c26-16-19-8-10-21(11-9-19)24(29)28-14-4-5-20(17-28)18-31-23-7-3-6-22(15-23)25(30)27-12-1-2-13-27/h3,6-11,15,20H,1-2,4-5,12-14,17-18H2/t20-/m0/s1
InChIKeySFAUDVBKFYFUNC-FQEVSTJZSA-N
MW417.51 g/mol
LogP3.73
Rot. Bonds5

About 4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile

4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile (PubChem CID 92900885) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile
PubChem CID92900885
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC[C@H](COc3cccc(C(=O)N4CCCC4)c3)C2)cc1
InChIInChI=1S/C25H27N3O3/c26-16-19-8-10-21(11-9-19)24(29)28-14-4-5-20(17-28)18-31-23-7-3-6-22(15-23)25(30)27-12-1-2-13-27/h3,6-11,15,20H,1-2,4-5,12-14,17-18H2/t20-/m0/s1
InChIKeySFAUDVBKFYFUNC-FQEVSTJZSA-N
XLogP3.73
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S)-3-[[3-(piperidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile
CID 92900771
[3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone
CID 92900752
[4-[[(3R)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone
CID 95097466
[3-(cyclopentylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 126671401
[3-[[1-(2-methylbenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 50847103
[(2S)-oxolan-2-yl]-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone
CID 92900914
[(2S)-oxolan-2-yl]-[(3R)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone
CID 92900912
(3-fluorophenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 110638403
2-ethoxy-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 50846653
[3-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 50846654
3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile
CID 90504865
2-(2-chlorophenyl)-1-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 92900858

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile (CID 92900885) is 4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCC[C@H](COc3cccc(C(=O)N4CCCC4)c3)C2)cc1.
What is the InChIKey of 4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile?
The InChIKey is SFAUDVBKFYFUNC-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27N3O3/c26-16-19-8-10-21(11-9-19)24(29)28-14-4-5-20(17-28)18-31-23-7-3-6-22(15-23)25(30)27-12-1-2-13-27/h3,6-11,15,20H,1-2,4-5,12-14,17-18H2/t20-/m0/s1.
What are the key properties of 4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile?
4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile has a molecular weight of 417.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 92900885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).