[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone

C22H23FN4O3 — CID 172656246

IUPAC[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1noc(C2CCCN2C(=O)c2cc(Oc3ccc(CCN)cc3)ccc2F)n1
InChIInChI=1S/C22H23FN4O3/c1-14-25-21(30-26-14)20-3-2-12-27(20)22(28)18-13-17(8-9-19(18)23)29-16-6-4-15(5-7-16)10-11-24/h4-9,13,20H,2-3,10-12,24H2,1H3
InChIKeyBXZDDSIYHBFRNV-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.79
Rot. Bonds6

About [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone

[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 172656246) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID172656246
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1noc(C2CCCN2C(=O)c2cc(Oc3ccc(CCN)cc3)ccc2F)n1
InChIInChI=1S/C22H23FN4O3/c1-14-25-21(30-26-14)20-3-2-12-27(20)22(28)18-13-17(8-9-19(18)23)29-16-6-4-15(5-7-16)10-11-24/h4-9,13,20H,2-3,10-12,24H2,1H3
InChIKeyBXZDDSIYHBFRNV-UHFFFAOYSA-N
XLogP3.79
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-chloro-4-fluorophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 90564219
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 171991929
2-(4-chlorophenoxy)-2-methyl-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 97105106
[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
[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 90564104
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 171388917
(5-chloro-2-fluorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 53206131
(5-chloro-2-fluorophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 91916619
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 171912406
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride
CID 172910380
(2-chloro-6-fluorophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 56730024

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (CID 172656246) is [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is Cc1noc(C2CCCN2C(=O)c2cc(Oc3ccc(CCN)cc3)ccc2F)n1.
What is the InChIKey of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is BXZDDSIYHBFRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-14-25-21(30-26-14)20-3-2-12-27(20)22(28)18-13-17(8-9-19(18)23)29-16-6-4-15(5-7-16)10-11-24/h4-9,13,20H,2-3,10-12,24H2,1H3.
What are the key properties of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 410.45 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 172656246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).