(2R)-3-[2,5-bis[2-(3-fluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride

C23H30ClF2NO2 — CID 71624624

IUPAC(2R)-3-[2,5-bis[2-(3-fluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride
SMILESCl.OC[C@H](O)CN1C(CCc2cccc(F)c2)CCC1CCc1cccc(F)c1
InChIInChI=1S/C23H29F2NO2.ClH/c24-19-5-1-3-17(13-19)7-9-21-11-12-22(26(21)15-23(28)16-27)10-8-18-4-2-6-20(25)14-18;/h1-6,13-14,21-23,27-28H,7-12,15-16H2;1H/t21?,22?,23-;/m1./s1
InChIKeyVTYMYPYFXZRGFR-YLPCKBDOSA-N
MW425.95 g/mol
LogP4.14
Rot. Bonds9

About (2R)-3-[2,5-bis[2-(3-fluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride

(2R)-3-[2,5-bis[2-(3-fluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride (PubChem CID 71624624) has the molecular formula C23H30ClF2NO2 and a molecular weight of 425.95 g/mol. Its IUPAC name is (2R)-3-[2,5-bis[2-(3-fluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride.

Molecular Properties

Compound Name(2R)-3-[2,5-bis[2-(3-fluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride
PubChem CID71624624
Molecular FormulaC23H30ClF2NO2
Molecular Weight425.95 g/mol
Exact Mass425.19
IUPAC Name(2R)-3-[2,5-bis[2-(3-fluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride
SMILESCl.OC[C@H](O)CN1C(CCc2cccc(F)c2)CCC1CCc1cccc(F)c1
InChIInChI=1S/C23H29F2NO2.ClH/c24-19-5-1-3-17(13-19)7-9-21-11-12-22(26(21)15-23(28)16-27)10-8-18-4-2-6-20(25)14-18;/h1-6,13-14,21-23,27-28H,7-12,15-16H2;1H/t21?,22?,23-;/m1./s1
InChIKeyVTYMYPYFXZRGFR-YLPCKBDOSA-N
XLogP4.14
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.95
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2,5-bis[2-(3-fluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride?
The IUPAC name of (2R)-3-[2,5-bis[2-(3-fluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride (CID 71624624) is (2R)-3-[2,5-bis[2-(3-fluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride.
What is the SMILES notation for (2R)-3-[2,5-bis[2-(3-fluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride?
The canonical SMILES for (2R)-3-[2,5-bis[2-(3-fluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride is Cl.OC[C@H](O)CN1C(CCc2cccc(F)c2)CCC1CCc1cccc(F)c1.
What is the InChIKey of (2R)-3-[2,5-bis[2-(3-fluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride?
The InChIKey is VTYMYPYFXZRGFR-YLPCKBDOSA-N. The full InChI is InChI=1S/C23H29F2NO2.ClH/c24-19-5-1-3-17(13-19)7-9-21-11-12-22(26(21)15-23(28)16-27)10-8-18-4-2-6-20(25)14-18;/h1-6,13-14,21-23,27-28H,7-12,15-16H2;1H/t21?,22?,23-;/m1./s1.
What are the key properties of (2R)-3-[2,5-bis[2-(3-fluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride?
(2R)-3-[2,5-bis[2-(3-fluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride has a molecular weight of 425.95 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2,5-bis[2-(3-fluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride is sourced from PubChem (CID 71624624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).