(3S,4S)-1-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]phenyl]methyl]-4-(3-fluorophenoxy)pyrrolidin-3-ol

C24H28FN3O3 — CID 175659098

IUPAC(3S,4S)-1-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]phenyl]methyl]-4-(3-fluorophenoxy)pyrrolidin-3-ol
SMILESCCc1nccn1CCOc1ccc(CN2C[C@H](Oc3cccc(F)c3)[C@@H](O)C2)cc1
InChIInChI=1S/C24H28FN3O3/c1-2-24-26-10-11-28(24)12-13-30-20-8-6-18(7-9-20)15-27-16-22(29)23(17-27)31-21-5-3-4-19(25)14-21/h3-11,14,22-23,29H,2,12-13,15-17H2,1H3/t22-,23-/m0/s1
InChIKeyDBQZBDLQXVGZHO-GOTSBHOMSA-N
MW425.50 g/mol
LogP3.29
Rot. Bonds9

About (3S,4S)-1-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]phenyl]methyl]-4-(3-fluorophenoxy)pyrrolidin-3-ol

(3S,4S)-1-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]phenyl]methyl]-4-(3-fluorophenoxy)pyrrolidin-3-ol (PubChem CID 175659098) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is (3S,4S)-1-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]phenyl]methyl]-4-(3-fluorophenoxy)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]phenyl]methyl]-4-(3-fluorophenoxy)pyrrolidin-3-ol
PubChem CID175659098
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name(3S,4S)-1-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]phenyl]methyl]-4-(3-fluorophenoxy)pyrrolidin-3-ol
SMILESCCc1nccn1CCOc1ccc(CN2C[C@H](Oc3cccc(F)c3)[C@@H](O)C2)cc1
InChIInChI=1S/C24H28FN3O3/c1-2-24-26-10-11-28(24)12-13-30-20-8-6-18(7-9-20)15-27-16-22(29)23(17-27)31-21-5-3-4-19(25)14-21/h3-11,14,22-23,29H,2,12-13,15-17H2,1H3/t22-,23-/m0/s1
InChIKeyDBQZBDLQXVGZHO-GOTSBHOMSA-N
XLogP3.29
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-4-(3,4-dimethylphenoxy)-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-ol
CID 175656919
(3R,4R)-4-(3-fluorophenoxy)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 175654918
(3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 175658234
(3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 175658017
1-[[3-[3-(2-ethylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-fluorophenoxy)methyl]piperidin-4-ol
CID 129454035
2-ethyl-1-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]imidazole
CID 163346092
(3R,4R)-4-(3-fluorophenoxy)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-ol
CID 175657461
(3S,4S)-3-[(4-chlorophenoxy)methyl]-1-[[3-[3-(2-ethylimidazol-1-yl)propoxy]phenyl]methyl]piperidine-3,4-diol
CID 155993505
2-(2-ethylimidazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone
CID 110147062
1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol
CID 13320253
(3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol
CID 166834208
(3S,4R,5R,6S)-1-[[4-[3-[4-[[(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyazepan-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]azepane-3,4,5,6-tetrol;dihydrochloride
CID 90664291

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]phenyl]methyl]-4-(3-fluorophenoxy)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]phenyl]methyl]-4-(3-fluorophenoxy)pyrrolidin-3-ol (CID 175659098) is (3S,4S)-1-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]phenyl]methyl]-4-(3-fluorophenoxy)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]phenyl]methyl]-4-(3-fluorophenoxy)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]phenyl]methyl]-4-(3-fluorophenoxy)pyrrolidin-3-ol is CCc1nccn1CCOc1ccc(CN2C[C@H](Oc3cccc(F)c3)[C@@H](O)C2)cc1.
What is the InChIKey of (3S,4S)-1-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]phenyl]methyl]-4-(3-fluorophenoxy)pyrrolidin-3-ol?
The InChIKey is DBQZBDLQXVGZHO-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-2-24-26-10-11-28(24)12-13-30-20-8-6-18(7-9-20)15-27-16-22(29)23(17-27)31-21-5-3-4-19(25)14-21/h3-11,14,22-23,29H,2,12-13,15-17H2,1H3/t22-,23-/m0/s1.
What are the key properties of (3S,4S)-1-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]phenyl]methyl]-4-(3-fluorophenoxy)pyrrolidin-3-ol?
(3S,4S)-1-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]phenyl]methyl]-4-(3-fluorophenoxy)pyrrolidin-3-ol has a molecular weight of 425.50 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]phenyl]methyl]-4-(3-fluorophenoxy)pyrrolidin-3-ol is sourced from PubChem (CID 175659098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).