4-[4-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]phenoxy]benzonitrile

C22H23N3O2 — CID 24794508

IUPAC4-[4-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C(=O)N3CC[C@H](N4CCCC4)C3)cc2)cc1
InChIInChI=1S/C22H23N3O2/c23-15-17-3-7-20(8-4-17)27-21-9-5-18(6-10-21)22(26)25-14-11-19(16-25)24-12-1-2-13-24/h3-10,19H,1-2,11-14,16H2/t19-/m0/s1
InChIKeyGCCRIUBIPIFWEY-IBGZPJMESA-N
MW361.45 g/mol
LogP3.66
Rot. Bonds4

About 4-[4-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]phenoxy]benzonitrile

4-[4-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]phenoxy]benzonitrile (PubChem CID 24794508) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[4-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]phenoxy]benzonitrile
PubChem CID24794508
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name4-[4-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C(=O)N3CC[C@H](N4CCCC4)C3)cc2)cc1
InChIInChI=1S/C22H23N3O2/c23-15-17-3-7-20(8-4-17)27-21-9-5-18(6-10-21)22(26)25-14-11-19(16-25)24-12-1-2-13-24/h3-10,19H,1-2,11-14,16H2/t19-/m0/s1
InChIKeyGCCRIUBIPIFWEY-IBGZPJMESA-N
XLogP3.66
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[4-(4-fluorophenoxy)phenoxy]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 24794465
[4-(3-chloro-4-fluorophenoxy)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 68811316
3-(3-piperidin-1-ylpyrrolidine-1-carbonyl)benzonitrile
CID 63515337
4-(3-bromopyrrolidine-1-carbonyl)benzonitrile
CID 80677317
(4-iodophenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone
CID 63524427
6-(3-piperidin-1-ylpyrrolidine-1-carbonyl)pyridine-3-carbonitrile
CID 63717900
4-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 51090889
(3R)-1-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
CID 95545433
4-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidine-1-carbonyl]benzonitrile
CID 90617599
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
(3-pyrrolidin-1-ylpyrrolidin-1-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 110441029

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]phenoxy]benzonitrile?
The IUPAC name of 4-[4-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]phenoxy]benzonitrile (CID 24794508) is 4-[4-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]phenoxy]benzonitrile?
The canonical SMILES for 4-[4-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]phenoxy]benzonitrile is N#Cc1ccc(Oc2ccc(C(=O)N3CC[C@H](N4CCCC4)C3)cc2)cc1.
What is the InChIKey of 4-[4-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]phenoxy]benzonitrile?
The InChIKey is GCCRIUBIPIFWEY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3O2/c23-15-17-3-7-20(8-4-17)27-21-9-5-18(6-10-21)22(26)25-14-11-19(16-25)24-12-1-2-13-24/h3-10,19H,1-2,11-14,16H2/t19-/m0/s1.
What are the key properties of 4-[4-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]phenoxy]benzonitrile?
4-[4-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]phenoxy]benzonitrile has a molecular weight of 361.45 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]phenoxy]benzonitrile is sourced from PubChem (CID 24794508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).