(3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-ol

C23H28F2N2O3 — CID 175658234

IUPAC(3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-ol
SMILESO[C@H]1CN(Cc2ccc(OCCN3CCCC3)cc2)C[C@@H]1Oc1cc(F)cc(F)c1
InChIInChI=1S/C23H28F2N2O3/c24-18-11-19(25)13-21(12-18)30-23-16-27(15-22(23)28)14-17-3-5-20(6-4-17)29-10-9-26-7-1-2-8-26/h3-6,11-13,22-23,28H,1-2,7-10,14-16H2/t22-,23-/m0/s1
InChIKeyHGVFETWSQZVNRQ-GOTSBHOMSA-N
MW418.48 g/mol
LogP3.06
Rot. Bonds8

About (3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-ol

(3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-ol (PubChem CID 175658234) has the molecular formula C23H28F2N2O3 and a molecular weight of 418.48 g/mol. Its IUPAC name is (3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-ol
PubChem CID175658234
Molecular FormulaC23H28F2N2O3
Molecular Weight418.48 g/mol
Exact Mass418.21
IUPAC Name(3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-ol
SMILESO[C@H]1CN(Cc2ccc(OCCN3CCCC3)cc2)C[C@@H]1Oc1cc(F)cc(F)c1
InChIInChI=1S/C23H28F2N2O3/c24-18-11-19(25)13-21(12-18)30-23-16-27(15-22(23)28)14-17-3-5-20(6-4-17)29-10-9-26-7-1-2-8-26/h3-6,11-13,22-23,28H,1-2,7-10,14-16H2/t22-,23-/m0/s1
InChIKeyHGVFETWSQZVNRQ-GOTSBHOMSA-N
XLogP3.06
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 175658017
(3S,4S)-1-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]phenyl]methyl]-4-(3-fluorophenoxy)pyrrolidin-3-ol
CID 175659098
2-[4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]ethanol
CID 110888313
[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
CID 10751471
(3S,4S)-4-(3,4-dimethylphenoxy)-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-ol
CID 175656919
[4-[2-(azepan-1-yl)ethoxy]phenyl]methanol;hydrochloride
CID 78358370
(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
(3S,4S)-1-[[4-[(2R)-2-aminopropoxy]phenyl]methyl]-4-(3,4,5-trimethylphenoxy)pyrrolidin-3-ol
CID 175656450
(3R,4R)-4-(3-fluorophenoxy)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 175654918
1-[8-[4-(piperidin-1-ylmethyl)phenoxy]octyl]piperidine
CID 46929919
1-[2-[4-(chloromethyl)phenoxy]ethyl]azetidine;hydrochloride
CID 175600849
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-ol (CID 175658234) is (3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-ol is O[C@H]1CN(Cc2ccc(OCCN3CCCC3)cc2)C[C@@H]1Oc1cc(F)cc(F)c1.
What is the InChIKey of (3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-ol?
The InChIKey is HGVFETWSQZVNRQ-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H28F2N2O3/c24-18-11-19(25)13-21(12-18)30-23-16-27(15-22(23)28)14-17-3-5-20(6-4-17)29-10-9-26-7-1-2-8-26/h3-6,11-13,22-23,28H,1-2,7-10,14-16H2/t22-,23-/m0/s1.
What are the key properties of (3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-ol?
(3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 418.48 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 175658234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).