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

C23H28ClF4NO2 — CID 73347344

IUPAC(2R)-3-[(2R,5S)-2,5-bis[2-(3,5-difluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride
SMILESCl.OC[C@H](O)CN1[C@H](CCc2cc(F)cc(F)c2)CC[C@@H]1CCc1cc(F)cc(F)c1
InChIInChI=1S/C23H27F4NO2.ClH/c24-17-7-15(8-18(25)11-17)1-3-21-5-6-22(28(21)13-23(30)14-29)4-2-16-9-19(26)12-20(27)10-16;/h7-12,21-23,29-30H,1-6,13-14H2;1H/t21-,22+,23-;/m1./s1
InChIKeyMKNYEHAAPJPQQP-HZLAGBECSA-N
MW461.93 g/mol
LogP4.42
Rot. Bonds9

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

(2R)-3-[(2R,5S)-2,5-bis[2-(3,5-difluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride (PubChem CID 73347344) has the molecular formula C23H28ClF4NO2 and a molecular weight of 461.93 g/mol. Its IUPAC name is (2R)-3-[(2R,5S)-2,5-bis[2-(3,5-difluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride.

Molecular Properties

Compound Name(2R)-3-[(2R,5S)-2,5-bis[2-(3,5-difluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride
PubChem CID73347344
Molecular FormulaC23H28ClF4NO2
Molecular Weight461.93 g/mol
Exact Mass461.17
IUPAC Name(2R)-3-[(2R,5S)-2,5-bis[2-(3,5-difluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride
SMILESCl.OC[C@H](O)CN1[C@H](CCc2cc(F)cc(F)c2)CC[C@@H]1CCc1cc(F)cc(F)c1
InChIInChI=1S/C23H27F4NO2.ClH/c24-17-7-15(8-18(25)11-17)1-3-21-5-6-22(28(21)13-23(30)14-29)4-2-16-9-19(26)12-20(27)10-16;/h7-12,21-23,29-30H,1-6,13-14H2;1H/t21-,22+,23-;/m1./s1
InChIKeyMKNYEHAAPJPQQP-HZLAGBECSA-N
XLogP4.42
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2R,5S)-2,5-bis[2-(3,5-difluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride?
The IUPAC name of (2R)-3-[(2R,5S)-2,5-bis[2-(3,5-difluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride (CID 73347344) is (2R)-3-[(2R,5S)-2,5-bis[2-(3,5-difluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride.
What is the SMILES notation for (2R)-3-[(2R,5S)-2,5-bis[2-(3,5-difluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride?
The canonical SMILES for (2R)-3-[(2R,5S)-2,5-bis[2-(3,5-difluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride is Cl.OC[C@H](O)CN1[C@H](CCc2cc(F)cc(F)c2)CC[C@@H]1CCc1cc(F)cc(F)c1.
What is the InChIKey of (2R)-3-[(2R,5S)-2,5-bis[2-(3,5-difluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride?
The InChIKey is MKNYEHAAPJPQQP-HZLAGBECSA-N. The full InChI is InChI=1S/C23H27F4NO2.ClH/c24-17-7-15(8-18(25)11-17)1-3-21-5-6-22(28(21)13-23(30)14-29)4-2-16-9-19(26)12-20(27)10-16;/h7-12,21-23,29-30H,1-6,13-14H2;1H/t21-,22+,23-;/m1./s1.
What are the key properties of (2R)-3-[(2R,5S)-2,5-bis[2-(3,5-difluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride?
(2R)-3-[(2R,5S)-2,5-bis[2-(3,5-difluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride has a molecular weight of 461.93 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2R,5S)-2,5-bis[2-(3,5-difluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride is sourced from PubChem (CID 73347344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).