(1R,2S)-1-[2-(3-chloro-2-fluorophenyl)-3-pyridinyl]-2-morpholin-4-yl-2-pyridin-3-ylethanol

C22H21ClFN3O2 — CID 70646287

IUPAC(1R,2S)-1-[2-(3-chloro-2-fluorophenyl)-3-pyridinyl]-2-morpholin-4-yl-2-pyridin-3-ylethanol
SMILESO[C@H](c1cccnc1-c1cccc(Cl)c1F)[C@H](c1cccnc1)N1CCOCC1
InChIInChI=1S/C22H21ClFN3O2/c23-18-7-1-5-16(19(18)24)20-17(6-3-9-26-20)22(28)21(15-4-2-8-25-14-15)27-10-12-29-13-11-27/h1-9,14,21-22,28H,10-13H2/t21-,22+/m0/s1
InChIKeyFPMBGJUFHCSAMV-FCHUYYIVSA-N
MW413.88 g/mol
LogP4.04
Rot. Bonds5

About (1R,2S)-1-[2-(3-chloro-2-fluorophenyl)-3-pyridinyl]-2-morpholin-4-yl-2-pyridin-3-ylethanol

(1R,2S)-1-[2-(3-chloro-2-fluorophenyl)-3-pyridinyl]-2-morpholin-4-yl-2-pyridin-3-ylethanol (PubChem CID 70646287) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is (1R,2S)-1-[2-(3-chloro-2-fluorophenyl)-3-pyridinyl]-2-morpholin-4-yl-2-pyridin-3-ylethanol.

Molecular Properties

Compound Name(1R,2S)-1-[2-(3-chloro-2-fluorophenyl)-3-pyridinyl]-2-morpholin-4-yl-2-pyridin-3-ylethanol
PubChem CID70646287
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC Name(1R,2S)-1-[2-(3-chloro-2-fluorophenyl)-3-pyridinyl]-2-morpholin-4-yl-2-pyridin-3-ylethanol
SMILESO[C@H](c1cccnc1-c1cccc(Cl)c1F)[C@H](c1cccnc1)N1CCOCC1
InChIInChI=1S/C22H21ClFN3O2/c23-18-7-1-5-16(19(18)24)20-17(6-3-9-26-20)22(28)21(15-4-2-8-25-14-15)27-10-12-29-13-11-27/h1-9,14,21-22,28H,10-13H2/t21-,22+/m0/s1
InChIKeyFPMBGJUFHCSAMV-FCHUYYIVSA-N
XLogP4.04
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[2-(3-chloro-2-fluorophenyl)-3-pyridinyl]-2-morpholin-4-yl-2-pyridin-3-ylethanol?
The IUPAC name of (1R,2S)-1-[2-(3-chloro-2-fluorophenyl)-3-pyridinyl]-2-morpholin-4-yl-2-pyridin-3-ylethanol (CID 70646287) is (1R,2S)-1-[2-(3-chloro-2-fluorophenyl)-3-pyridinyl]-2-morpholin-4-yl-2-pyridin-3-ylethanol.
What is the SMILES notation for (1R,2S)-1-[2-(3-chloro-2-fluorophenyl)-3-pyridinyl]-2-morpholin-4-yl-2-pyridin-3-ylethanol?
The canonical SMILES for (1R,2S)-1-[2-(3-chloro-2-fluorophenyl)-3-pyridinyl]-2-morpholin-4-yl-2-pyridin-3-ylethanol is O[C@H](c1cccnc1-c1cccc(Cl)c1F)[C@H](c1cccnc1)N1CCOCC1.
What is the InChIKey of (1R,2S)-1-[2-(3-chloro-2-fluorophenyl)-3-pyridinyl]-2-morpholin-4-yl-2-pyridin-3-ylethanol?
The InChIKey is FPMBGJUFHCSAMV-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c23-18-7-1-5-16(19(18)24)20-17(6-3-9-26-20)22(28)21(15-4-2-8-25-14-15)27-10-12-29-13-11-27/h1-9,14,21-22,28H,10-13H2/t21-,22+/m0/s1.
What are the key properties of (1R,2S)-1-[2-(3-chloro-2-fluorophenyl)-3-pyridinyl]-2-morpholin-4-yl-2-pyridin-3-ylethanol?
(1R,2S)-1-[2-(3-chloro-2-fluorophenyl)-3-pyridinyl]-2-morpholin-4-yl-2-pyridin-3-ylethanol has a molecular weight of 413.88 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[2-(3-chloro-2-fluorophenyl)-3-pyridinyl]-2-morpholin-4-yl-2-pyridin-3-ylethanol is sourced from PubChem (CID 70646287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).