(1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethanol

C23H21Cl2FN2O — CID 23585353

IUPAC(1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethanol
SMILESO[C@H](c1cccnc1-c1cc(Cl)cc(Cl)c1)[C@H](c1ccc(F)cc1)N1CCCC1
InChIInChI=1S/C23H21Cl2FN2O/c24-17-12-16(13-18(25)14-17)21-20(4-3-9-27-21)23(29)22(28-10-1-2-11-28)15-5-7-19(26)8-6-15/h3-9,12-14,22-23,29H,1-2,10-11H2/t22-,23+/m0/s1
InChIKeyGWVJUUWHJJATRH-XZOQPEGZSA-N
MW431.34 g/mol
LogP6.07
Rot. Bonds5

About (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethanol

(1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethanol (PubChem CID 23585353) has the molecular formula C23H21Cl2FN2O and a molecular weight of 431.34 g/mol. Its IUPAC name is (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethanol.

Molecular Properties

Compound Name(1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethanol
PubChem CID23585353
Molecular FormulaC23H21Cl2FN2O
Molecular Weight431.34 g/mol
Exact Mass430.10
IUPAC Name(1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethanol
SMILESO[C@H](c1cccnc1-c1cc(Cl)cc(Cl)c1)[C@H](c1ccc(F)cc1)N1CCCC1
InChIInChI=1S/C23H21Cl2FN2O/c24-17-12-16(13-18(25)14-17)21-20(4-3-9-27-21)23(29)22(28-10-1-2-11-28)15-5-7-19(26)8-6-15/h3-9,12-14,22-23,29H,1-2,10-11H2/t22-,23+/m0/s1
InChIKeyGWVJUUWHJJATRH-XZOQPEGZSA-N
XLogP6.07
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.34
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethanol?
The IUPAC name of (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethanol (CID 23585353) is (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethanol.
What is the SMILES notation for (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethanol?
The canonical SMILES for (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethanol is O[C@H](c1cccnc1-c1cc(Cl)cc(Cl)c1)[C@H](c1ccc(F)cc1)N1CCCC1.
What is the InChIKey of (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethanol?
The InChIKey is GWVJUUWHJJATRH-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H21Cl2FN2O/c24-17-12-16(13-18(25)14-17)21-20(4-3-9-27-21)23(29)22(28-10-1-2-11-28)15-5-7-19(26)8-6-15/h3-9,12-14,22-23,29H,1-2,10-11H2/t22-,23+/m0/s1.
What are the key properties of (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethanol?
(1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethanol has a molecular weight of 431.34 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethanol is sourced from PubChem (CID 23585353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).