(2-chloro-6-methyl-3-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone

C19H18ClF3N2O3 — CID 46100407

IUPAC(2-chloro-6-methyl-3-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
SMILESCc1ccc(C(=O)N2CCOC(COc3cccc(C(F)(F)F)c3)C2)c(Cl)n1
InChIInChI=1S/C19H18ClF3N2O3/c1-12-5-6-16(17(20)24-12)18(26)25-7-8-27-15(10-25)11-28-14-4-2-3-13(9-14)19(21,22)23/h2-6,9,15H,7-8,10-11H2,1H3
InChIKeyJKRMVTZUYIQJKM-UHFFFAOYSA-N
MW414.81 g/mol
LogP3.98
Rot. Bonds4

About (2-chloro-6-methyl-3-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone

(2-chloro-6-methyl-3-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone (PubChem CID 46100407) has the molecular formula C19H18ClF3N2O3 and a molecular weight of 414.81 g/mol. Its IUPAC name is (2-chloro-6-methyl-3-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-methyl-3-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
PubChem CID46100407
Molecular FormulaC19H18ClF3N2O3
Molecular Weight414.81 g/mol
Exact Mass414.10
IUPAC Name(2-chloro-6-methyl-3-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
SMILESCc1ccc(C(=O)N2CCOC(COc3cccc(C(F)(F)F)c3)C2)c(Cl)n1
InChIInChI=1S/C19H18ClF3N2O3/c1-12-5-6-16(17(20)24-12)18(26)25-7-8-27-15(10-25)11-28-14-4-2-3-13(9-14)19(21,22)23/h2-6,9,15H,7-8,10-11H2,1H3
InChIKeyJKRMVTZUYIQJKM-UHFFFAOYSA-N
XLogP3.98
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-methyl-3-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone?
The IUPAC name of (2-chloro-6-methyl-3-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone (CID 46100407) is (2-chloro-6-methyl-3-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone.
What is the SMILES notation for (2-chloro-6-methyl-3-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone?
The canonical SMILES for (2-chloro-6-methyl-3-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone is Cc1ccc(C(=O)N2CCOC(COc3cccc(C(F)(F)F)c3)C2)c(Cl)n1.
What is the InChIKey of (2-chloro-6-methyl-3-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone?
The InChIKey is JKRMVTZUYIQJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O3/c1-12-5-6-16(17(20)24-12)18(26)25-7-8-27-15(10-25)11-28-14-4-2-3-13(9-14)19(21,22)23/h2-6,9,15H,7-8,10-11H2,1H3.
What are the key properties of (2-chloro-6-methyl-3-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone?
(2-chloro-6-methyl-3-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone has a molecular weight of 414.81 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-methyl-3-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone is sourced from PubChem (CID 46100407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).