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

C23H28F2N2O4 — CID 175658017

IUPAC(3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-3-ol
SMILESO[C@H]1CN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@@H]1Oc1cc(F)cc(F)c1
InChIInChI=1S/C23H28F2N2O4/c24-18-11-19(25)13-21(12-18)31-23-16-27(15-22(23)28)14-17-1-3-20(4-2-17)30-10-7-26-5-8-29-9-6-26/h1-4,11-13,22-23,28H,5-10,14-16H2/t22-,23-/m0/s1
InChIKeyJOHCSAOOECEQDP-GOTSBHOMSA-N
MW434.48 g/mol
LogP2.30
Rot. Bonds8

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

(3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-3-ol (PubChem CID 175658017) has the molecular formula C23H28F2N2O4 and a molecular weight of 434.48 g/mol. Its IUPAC name is (3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-3-ol
PubChem CID175658017
Molecular FormulaC23H28F2N2O4
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Name(3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-3-ol
SMILESO[C@H]1CN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@@H]1Oc1cc(F)cc(F)c1
InChIInChI=1S/C23H28F2N2O4/c24-18-11-19(25)13-21(12-18)31-23-16-27(15-22(23)28)14-17-1-3-20(4-2-17)30-10-7-26-5-8-29-9-6-26/h1-4,11-13,22-23,28H,5-10,14-16H2/t22-,23-/m0/s1
InChIKeyJOHCSAOOECEQDP-GOTSBHOMSA-N
XLogP2.30
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-3-ol (CID 175658017) is (3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-3-ol is O[C@H]1CN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@@H]1Oc1cc(F)cc(F)c1.
What is the InChIKey of (3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-3-ol?
The InChIKey is JOHCSAOOECEQDP-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H28F2N2O4/c24-18-11-19(25)13-21(12-18)31-23-16-27(15-22(23)28)14-17-1-3-20(4-2-17)30-10-7-26-5-8-29-9-6-26/h1-4,11-13,22-23,28H,5-10,14-16H2/t22-,23-/m0/s1.
What are the key properties of (3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-3-ol?
(3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 434.48 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3,5-difluorophenoxy)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 175658017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).