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

C23H21Cl2FN2O2 — CID 23585302

IUPAC(1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-morpholin-4-ylethanol
SMILESO[C@H](c1cccnc1-c1cc(Cl)cc(Cl)c1)[C@H](c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C23H21Cl2FN2O2/c24-17-12-16(13-18(25)14-17)21-20(2-1-7-27-21)23(29)22(28-8-10-30-11-9-28)15-3-5-19(26)6-4-15/h1-7,12-14,22-23,29H,8-11H2/t22-,23+/m0/s1
InChIKeyBBJQGEXICCMFPI-XZOQPEGZSA-N
MW447.34 g/mol
LogP5.30
Rot. Bonds5

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

(1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-morpholin-4-ylethanol (PubChem CID 23585302) has the molecular formula C23H21Cl2FN2O2 and a molecular weight of 447.34 g/mol. Its IUPAC name is (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-morpholin-4-ylethanol.

Molecular Properties

Compound Name(1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-morpholin-4-ylethanol
PubChem CID23585302
Molecular FormulaC23H21Cl2FN2O2
Molecular Weight447.34 g/mol
Exact Mass446.10
IUPAC Name(1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-morpholin-4-ylethanol
SMILESO[C@H](c1cccnc1-c1cc(Cl)cc(Cl)c1)[C@H](c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C23H21Cl2FN2O2/c24-17-12-16(13-18(25)14-17)21-20(2-1-7-27-21)23(29)22(28-8-10-30-11-9-28)15-3-5-19(26)6-4-15/h1-7,12-14,22-23,29H,8-11H2/t22-,23+/m0/s1
InChIKeyBBJQGEXICCMFPI-XZOQPEGZSA-N
XLogP5.30
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.34
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-morpholin-4-ylethanol?
The IUPAC name of (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-morpholin-4-ylethanol (CID 23585302) is (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-morpholin-4-ylethanol.
What is the SMILES notation for (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-morpholin-4-ylethanol?
The canonical SMILES for (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-morpholin-4-ylethanol is O[C@H](c1cccnc1-c1cc(Cl)cc(Cl)c1)[C@H](c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-morpholin-4-ylethanol?
The InChIKey is BBJQGEXICCMFPI-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H21Cl2FN2O2/c24-17-12-16(13-18(25)14-17)21-20(2-1-7-27-21)23(29)22(28-8-10-30-11-9-28)15-3-5-19(26)6-4-15/h1-7,12-14,22-23,29H,8-11H2/t22-,23+/m0/s1.
What are the key properties of (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-morpholin-4-ylethanol?
(1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(4-fluorophenyl)-2-morpholin-4-ylethanol has a molecular weight of 447.34 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-morpholin-4-ylethanol is sourced from PubChem (CID 23585302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).