2-(4-chloro-2-cyclohexylphenoxy)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethanone

C23H27ClN2O2 — CID 125418862

IUPAC2-(4-chloro-2-cyclohexylphenoxy)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1C1CCCCC1)N1CCC[C@H]1c1ccccn1
InChIInChI=1S/C23H27ClN2O2/c24-18-11-12-22(19(15-18)17-7-2-1-3-8-17)28-16-23(27)26-14-6-10-21(26)20-9-4-5-13-25-20/h4-5,9,11-13,15,17,21H,1-3,6-8,10,14,16H2/t21-/m0/s1
InChIKeyZDUHXNDWKRLMHR-NRFANRHFSA-N
MW398.93 g/mol
LogP5.53
Rot. Bonds5

About 2-(4-chloro-2-cyclohexylphenoxy)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethanone

2-(4-chloro-2-cyclohexylphenoxy)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethanone (PubChem CID 125418862) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is 2-(4-chloro-2-cyclohexylphenoxy)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-cyclohexylphenoxy)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethanone
PubChem CID125418862
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Name2-(4-chloro-2-cyclohexylphenoxy)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1C1CCCCC1)N1CCC[C@H]1c1ccccn1
InChIInChI=1S/C23H27ClN2O2/c24-18-11-12-22(19(15-18)17-7-2-1-3-8-17)28-16-23(27)26-14-6-10-21(26)20-9-4-5-13-25-20/h4-5,9,11-13,15,17,21H,1-3,6-8,10,14,16H2/t21-/m0/s1
InChIKeyZDUHXNDWKRLMHR-NRFANRHFSA-N
XLogP5.53
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-chloro-2-cyclohexylphenoxy)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

2-(2,4-dichlorophenoxy)-1-[(2R)-2-pyridin-2-ylpiperidin-1-yl]ethanone
CID 97127081
2-(4-chloro-2-cyclohexylphenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 78889023
2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone
CID 70782488
ethyl 2-(4-chloro-2-cycloheptylphenoxy)acetate
CID 11688175
(3-chlorophenyl)-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 47380034
2-(2,4-dichlorophenoxy)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 26663387
2-(2,4-dichlorophenoxy)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 42907672
(2R)-4-[2-(4-chloro-2-cyclohexylphenoxy)acetyl]morpholine-2-carboxamide
CID 94370840
2-(dimethylamino)-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone
CID 73440457
1-[(2S)-2-pyridin-2-ylpiperidin-1-yl]-2-quinazolin-4-yloxyethanone
CID 99974769
N-(4-chlorophenyl)-2-pyridin-2-ylpyrrolidine-1-carboxamide
CID 110874700
2-(2,4-dichlorophenoxy)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1103949

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-cyclohexylphenoxy)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-2-cyclohexylphenoxy)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethanone (CID 125418862) is 2-(4-chloro-2-cyclohexylphenoxy)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-2-cyclohexylphenoxy)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-2-cyclohexylphenoxy)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethanone is O=C(COc1ccc(Cl)cc1C1CCCCC1)N1CCC[C@H]1c1ccccn1.
What is the InChIKey of 2-(4-chloro-2-cyclohexylphenoxy)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethanone?
The InChIKey is ZDUHXNDWKRLMHR-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c24-18-11-12-22(19(15-18)17-7-2-1-3-8-17)28-16-23(27)26-14-6-10-21(26)20-9-4-5-13-25-20/h4-5,9,11-13,15,17,21H,1-3,6-8,10,14,16H2/t21-/m0/s1.
What are the key properties of 2-(4-chloro-2-cyclohexylphenoxy)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethanone?
2-(4-chloro-2-cyclohexylphenoxy)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethanone has a molecular weight of 398.93 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-cyclohexylphenoxy)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 125418862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).