3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]benzamide

C26H27F2N3O3 — CID 90461389

IUPAC3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]benzamide
SMILESCCOc1ncc(-c2cc(NC(=O)c3cccc(C(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C26H27F2N3O3/c1-3-34-26-23(31-9-11-33-12-10-31)14-20(16-29-26)22-15-21(8-7-17(22)2)30-25(32)19-6-4-5-18(13-19)24(27)28/h4-8,13-16,24H,3,9-12H2,1-2H3,(H,30,32)
InChIKeyWZBZWEHLHGROSE-UHFFFAOYSA-N
MW467.52 g/mol
LogP5.48
Rot. Bonds7

About 3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]benzamide

3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]benzamide (PubChem CID 90461389) has the molecular formula C26H27F2N3O3 and a molecular weight of 467.52 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]benzamide
PubChem CID90461389
Molecular FormulaC26H27F2N3O3
Molecular Weight467.52 g/mol
Exact Mass467.20
IUPAC Name3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]benzamide
SMILESCCOc1ncc(-c2cc(NC(=O)c3cccc(C(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C26H27F2N3O3/c1-3-34-26-23(31-9-11-33-12-10-31)14-20(16-29-26)22-15-21(8-7-17(22)2)30-25(32)19-6-4-5-18(13-19)24(27)28/h4-8,13-16,24H,3,9-12H2,1-2H3,(H,30,32)
InChIKeyWZBZWEHLHGROSE-UHFFFAOYSA-N
XLogP5.48
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]benzamide (CID 90461389) is 3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]benzamide is CCOc1ncc(-c2cc(NC(=O)c3cccc(C(F)F)c3)ccc2C)cc1N1CCOCC1.
What is the InChIKey of 3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]benzamide?
The InChIKey is WZBZWEHLHGROSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O3/c1-3-34-26-23(31-9-11-33-12-10-31)14-20(16-29-26)22-15-21(8-7-17(22)2)30-25(32)19-6-4-5-18(13-19)24(27)28/h4-8,13-16,24H,3,9-12H2,1-2H3,(H,30,32).
What are the key properties of 3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]benzamide?
3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]benzamide has a molecular weight of 467.52 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]benzamide is sourced from PubChem (CID 90461389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).