(2S,6R)-4-[2-(3-chlorophenyl)-4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-2,6-dimethylmorpholine

C22H23ClFN3O — CID 141183238

IUPAC(2S,6R)-4-[2-(3-chlorophenyl)-4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-2,6-dimethylmorpholine
SMILESCc1cc(-c2c(F)ccc(N3C[C@@H](C)O[C@@H](C)C3)c2-c2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C22H23ClFN3O/c1-13-9-19(26-25-13)22-18(24)7-8-20(27-11-14(2)28-15(3)12-27)21(22)16-5-4-6-17(23)10-16/h4-10,14-15H,11-12H2,1-3H3,(H,25,26)/t14-,15+
InChIKeyYYPMSOCJYCAFSQ-GASCZTMLSA-N
MW399.90 g/mol
LogP5.46
Rot. Bonds3

About (2S,6R)-4-[2-(3-chlorophenyl)-4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-2,6-dimethylmorpholine

(2S,6R)-4-[2-(3-chlorophenyl)-4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-2,6-dimethylmorpholine (PubChem CID 141183238) has the molecular formula C22H23ClFN3O and a molecular weight of 399.90 g/mol. Its IUPAC name is (2S,6R)-4-[2-(3-chlorophenyl)-4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-[2-(3-chlorophenyl)-4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-2,6-dimethylmorpholine
PubChem CID141183238
Molecular FormulaC22H23ClFN3O
Molecular Weight399.90 g/mol
Exact Mass399.15
IUPAC Name(2S,6R)-4-[2-(3-chlorophenyl)-4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-2,6-dimethylmorpholine
SMILESCc1cc(-c2c(F)ccc(N3C[C@@H](C)O[C@@H](C)C3)c2-c2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C22H23ClFN3O/c1-13-9-19(26-25-13)22-18(24)7-8-20(27-11-14(2)28-15(3)12-27)21(22)16-5-4-6-17(23)10-16/h4-10,14-15H,11-12H2,1-3H3,(H,25,26)/t14-,15+
InChIKeyYYPMSOCJYCAFSQ-GASCZTMLSA-N
XLogP5.46
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[2-(3-chlorophenyl)-4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-[2-(3-chlorophenyl)-4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-2,6-dimethylmorpholine (CID 141183238) is (2S,6R)-4-[2-(3-chlorophenyl)-4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-[2-(3-chlorophenyl)-4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-[2-(3-chlorophenyl)-4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-2,6-dimethylmorpholine is Cc1cc(-c2c(F)ccc(N3C[C@@H](C)O[C@@H](C)C3)c2-c2cccc(Cl)c2)n[nH]1.
What is the InChIKey of (2S,6R)-4-[2-(3-chlorophenyl)-4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-2,6-dimethylmorpholine?
The InChIKey is YYPMSOCJYCAFSQ-GASCZTMLSA-N. The full InChI is InChI=1S/C22H23ClFN3O/c1-13-9-19(26-25-13)22-18(24)7-8-20(27-11-14(2)28-15(3)12-27)21(22)16-5-4-6-17(23)10-16/h4-10,14-15H,11-12H2,1-3H3,(H,25,26)/t14-,15+.
What are the key properties of (2S,6R)-4-[2-(3-chlorophenyl)-4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-2,6-dimethylmorpholine?
(2S,6R)-4-[2-(3-chlorophenyl)-4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-2,6-dimethylmorpholine has a molecular weight of 399.90 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[2-(3-chlorophenyl)-4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 141183238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).