1-[2-(5-chloro-2-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxy-3-pyridinyl)ethanone

C18H18ClFN2O2 — CID 166284859

IUPAC1-[2-(5-chloro-2-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxy-3-pyridinyl)ethanone
SMILESCOc1ccncc1CC(=O)N1CCCC1c1cc(Cl)ccc1F
InChIInChI=1S/C18H18ClFN2O2/c1-24-17-6-7-21-11-12(17)9-18(23)22-8-2-3-16(22)14-10-13(19)4-5-15(14)20/h4-7,10-11,16H,2-3,8-9H2,1H3
InChIKeyNCERIISMFLAKPB-UHFFFAOYSA-N
MW348.81 g/mol
LogP3.79
Rot. Bonds4

About 1-[2-(5-chloro-2-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxy-3-pyridinyl)ethanone

1-[2-(5-chloro-2-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxy-3-pyridinyl)ethanone (PubChem CID 166284859) has the molecular formula C18H18ClFN2O2 and a molecular weight of 348.81 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxy-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[2-(5-chloro-2-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxy-3-pyridinyl)ethanone
PubChem CID166284859
Molecular FormulaC18H18ClFN2O2
Molecular Weight348.81 g/mol
Exact Mass348.10
IUPAC Name1-[2-(5-chloro-2-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxy-3-pyridinyl)ethanone
SMILESCOc1ccncc1CC(=O)N1CCCC1c1cc(Cl)ccc1F
InChIInChI=1S/C18H18ClFN2O2/c1-24-17-6-7-21-11-12(17)9-18(23)22-8-2-3-16(22)14-10-13(19)4-5-15(14)20/h4-7,10-11,16H,2-3,8-9H2,1H3
InChIKeyNCERIISMFLAKPB-UHFFFAOYSA-N
XLogP3.79
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94041159
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 119630916
2-[1-[2-(5-chloro-2-methoxyphenyl)acetyl]pyrrolidin-2-yl]acetic acid
CID 61372432
2-(2-chlorophenyl)-1-[(2R)-2-(2-fluorophenyl)pyrrolidin-1-yl]ethanone
CID 51855627
1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 94630999
1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 94630998
1-[(2S)-2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 124969633
1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95053492
2-(2,5-dimethoxyphenyl)-1-[(2R)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 92594548
2-(6-chloroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid
CID 174201541
2-(2-chloro-6-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 42942672
1-[2-(aminomethyl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
CID 119466190

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxy-3-pyridinyl)ethanone?
The IUPAC name of 1-[2-(5-chloro-2-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxy-3-pyridinyl)ethanone (CID 166284859) is 1-[2-(5-chloro-2-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxy-3-pyridinyl)ethanone.
What is the SMILES notation for 1-[2-(5-chloro-2-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxy-3-pyridinyl)ethanone?
The canonical SMILES for 1-[2-(5-chloro-2-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxy-3-pyridinyl)ethanone is COc1ccncc1CC(=O)N1CCCC1c1cc(Cl)ccc1F.
What is the InChIKey of 1-[2-(5-chloro-2-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxy-3-pyridinyl)ethanone?
The InChIKey is NCERIISMFLAKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O2/c1-24-17-6-7-21-11-12(17)9-18(23)22-8-2-3-16(22)14-10-13(19)4-5-15(14)20/h4-7,10-11,16H,2-3,8-9H2,1H3.
What are the key properties of 1-[2-(5-chloro-2-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxy-3-pyridinyl)ethanone?
1-[2-(5-chloro-2-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxy-3-pyridinyl)ethanone has a molecular weight of 348.81 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxy-3-pyridinyl)ethanone is sourced from PubChem (CID 166284859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).