(1R,2S)-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-2-(methylamino)ethanol

C20H17Cl2FN2O — CID 46892164

IUPAC(1R,2S)-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-2-(methylamino)ethanol
SMILESCN[C@@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1ccc(-c2cncc(F)c2)cc1
InChIInChI=1S/C20H17Cl2FN2O/c1-24-19(14-6-7-17(21)18(22)9-14)20(26)13-4-2-12(3-5-13)15-8-16(23)11-25-10-15/h2-11,19-20,24,26H,1H3/t19-,20+/m0/s1
InChIKeyLLEVFLYURYSPKR-VQTJNVASSA-N
MW391.27 g/mol
LogP5.19
Rot. Bonds5

About (1R,2S)-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-2-(methylamino)ethanol

(1R,2S)-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-2-(methylamino)ethanol (PubChem CID 46892164) has the molecular formula C20H17Cl2FN2O and a molecular weight of 391.27 g/mol. Its IUPAC name is (1R,2S)-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-2-(methylamino)ethanol.

Molecular Properties

Compound Name(1R,2S)-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-2-(methylamino)ethanol
PubChem CID46892164
Molecular FormulaC20H17Cl2FN2O
Molecular Weight391.27 g/mol
Exact Mass390.07
IUPAC Name(1R,2S)-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-2-(methylamino)ethanol
SMILESCN[C@@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1ccc(-c2cncc(F)c2)cc1
InChIInChI=1S/C20H17Cl2FN2O/c1-24-19(14-6-7-17(21)18(22)9-14)20(26)13-4-2-12(3-5-13)15-8-16(23)11-25-10-15/h2-11,19-20,24,26H,1H3/t19-,20+/m0/s1
InChIKeyLLEVFLYURYSPKR-VQTJNVASSA-N
XLogP5.19
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.27
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S)-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-2-(methylamino)ethanol with MolForge

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Related Compounds

[1-(3,4-Dichlorophenyl)cyclobutyl]-(3-fluoro-2-pyridinyl)methanol
CID 127043858
[1-(3,4-Dichlorophenyl)cyclobutyl]-(4-fluoro-2-pyridinyl)methanol
CID 127043859
[1-(3,4-Dichlorophenyl)cyclobutyl]-(5-fluoro-2-pyridinyl)methanol
CID 127043860
Desloratadine; pseudoephedrine sulfate
CID 9891141
(1S,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-pyridin-4-ylpropan-1-ol
CID 118689701
1-[2,6-Bis(4-chlorophenyl)-4-pyridinyl]-2-(heptan-4-ylamino)ethanol
CID 90669311
1-[2,6-Bis(4-chlorophenyl)-4-pyridinyl]-2-(butan-2-ylamino)ethanol
CID 90669312
2-(Dibutylamino)-1-[2-(3,4-dichlorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
CID 90669336
1-(4-Chlorophenyl)-4-(4-fluorophenyl)-4-pyridin-1-ium-1-ylbutan-1-ol
CID 91116016
1-(4-Chlorophenyl)-2-[(3-chloro-2-pyridinyl)methylamino]-3-methylbutan-1-ol
CID 138037493
4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-(2,2,2-trifluoroethylamino)ethyl]benzonitrile
CID 23585627
2-[4-(6-Chloro-3-pyridinyl)butan-2-ylamino]-1-(2,4-difluorophenyl)ethanol
CID 25115702

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-2-(methylamino)ethanol?
The IUPAC name of (1R,2S)-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-2-(methylamino)ethanol (CID 46892164) is (1R,2S)-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-2-(methylamino)ethanol.
What is the SMILES notation for (1R,2S)-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-2-(methylamino)ethanol?
The canonical SMILES for (1R,2S)-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-2-(methylamino)ethanol is CN[C@@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1ccc(-c2cncc(F)c2)cc1.
What is the InChIKey of (1R,2S)-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-2-(methylamino)ethanol?
The InChIKey is LLEVFLYURYSPKR-VQTJNVASSA-N. The full InChI is InChI=1S/C20H17Cl2FN2O/c1-24-19(14-6-7-17(21)18(22)9-14)20(26)13-4-2-12(3-5-13)15-8-16(23)11-25-10-15/h2-11,19-20,24,26H,1H3/t19-,20+/m0/s1.
What are the key properties of (1R,2S)-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-2-(methylamino)ethanol?
(1R,2S)-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-2-(methylamino)ethanol has a molecular weight of 391.27 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-2-(methylamino)ethanol is sourced from PubChem (CID 46892164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).