[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-imidazol-1-ylpyrrolidin-1-yl)methanone

C22H23FN4O2 — CID 171386030

IUPAC[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-imidazol-1-ylpyrrolidin-1-yl)methanone
SMILESNCCc1ccc(Oc2ccc(F)c(C(=O)N3CCC(n4ccnc4)C3)c2)cc1
InChIInChI=1S/C22H23FN4O2/c23-21-6-5-19(29-18-3-1-16(2-4-18)7-9-24)13-20(21)22(28)26-11-8-17(14-26)27-12-10-25-15-27/h1-6,10,12-13,15,17H,7-9,11,14,24H2
InChIKeyGWIPIAUOHWBMAJ-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.40
Rot. Bonds6

About [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-imidazol-1-ylpyrrolidin-1-yl)methanone

[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-imidazol-1-ylpyrrolidin-1-yl)methanone (PubChem CID 171386030) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-imidazol-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-imidazol-1-ylpyrrolidin-1-yl)methanone
PubChem CID171386030
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-imidazol-1-ylpyrrolidin-1-yl)methanone
SMILESNCCc1ccc(Oc2ccc(F)c(C(=O)N3CCC(n4ccnc4)C3)c2)cc1
InChIInChI=1S/C22H23FN4O2/c23-21-6-5-19(29-18-3-1-16(2-4-18)7-9-24)13-20(21)22(28)26-11-8-17(14-26)27-12-10-25-15-27/h1-6,10,12-13,15,17H,7-9,11,14,24H2
InChIKeyGWIPIAUOHWBMAJ-UHFFFAOYSA-N
XLogP3.40
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride
CID 172910380
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 171388878
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 171907703
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 171388917
methyl 1-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]piperidine-4-carboxylate;hydrochloride
CID 171991943
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone
CID 172659164
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 171388740
(2-fluoro-4-methoxyphenyl)-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95341019
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;hydrochloride
CID 172909964
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 171991929
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 171912406
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone
CID 172661402

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-imidazol-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-imidazol-1-ylpyrrolidin-1-yl)methanone (CID 171386030) is [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-imidazol-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-imidazol-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-imidazol-1-ylpyrrolidin-1-yl)methanone is NCCc1ccc(Oc2ccc(F)c(C(=O)N3CCC(n4ccnc4)C3)c2)cc1.
What is the InChIKey of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-imidazol-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is GWIPIAUOHWBMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c23-21-6-5-19(29-18-3-1-16(2-4-18)7-9-24)13-20(21)22(28)26-11-8-17(14-26)27-12-10-25-15-27/h1-6,10,12-13,15,17H,7-9,11,14,24H2.
What are the key properties of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-imidazol-1-ylpyrrolidin-1-yl)methanone?
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-imidazol-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 394.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-imidazol-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 171386030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).