3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-(2-fluoro-5-prop-1-en-2-ylphenyl)-4-methylbenzamide

C28H30FN3O3 — CID 90456904

IUPAC3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-(2-fluoro-5-prop-1-en-2-ylphenyl)-4-methylbenzamide
SMILESC=C(C)c1ccc(F)c(NC(=O)c2ccc(C)c(-c3cnc(OCC)c(N4CCOCC4)c3)c2)c1
InChIInChI=1S/C28H30FN3O3/c1-5-35-28-26(32-10-12-34-13-11-32)16-22(17-30-28)23-14-21(7-6-19(23)4)27(33)31-25-15-20(18(2)3)8-9-24(25)29/h6-9,14-17H,2,5,10-13H2,1,3-4H3,(H,31,33)
InChIKeyDVBQSUVLJKVUBQ-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.72
Rot. Bonds7

About 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-(2-fluoro-5-prop-1-en-2-ylphenyl)-4-methylbenzamide

3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-(2-fluoro-5-prop-1-en-2-ylphenyl)-4-methylbenzamide (PubChem CID 90456904) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-(2-fluoro-5-prop-1-en-2-ylphenyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-(2-fluoro-5-prop-1-en-2-ylphenyl)-4-methylbenzamide
PubChem CID90456904
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Name3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-(2-fluoro-5-prop-1-en-2-ylphenyl)-4-methylbenzamide
SMILESC=C(C)c1ccc(F)c(NC(=O)c2ccc(C)c(-c3cnc(OCC)c(N4CCOCC4)c3)c2)c1
InChIInChI=1S/C28H30FN3O3/c1-5-35-28-26(32-10-12-34-13-11-32)16-22(17-30-28)23-14-21(7-6-19(23)4)27(33)31-25-15-20(18(2)3)8-9-24(25)29/h6-9,14-17H,2,5,10-13H2,1,3-4H3,(H,31,33)
InChIKeyDVBQSUVLJKVUBQ-UHFFFAOYSA-N
XLogP5.72
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-(2-fluoro-5-prop-1-en-2-ylphenyl)-4-methylbenzamide?
The IUPAC name of 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-(2-fluoro-5-prop-1-en-2-ylphenyl)-4-methylbenzamide (CID 90456904) is 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-(2-fluoro-5-prop-1-en-2-ylphenyl)-4-methylbenzamide.
What is the SMILES notation for 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-(2-fluoro-5-prop-1-en-2-ylphenyl)-4-methylbenzamide?
The canonical SMILES for 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-(2-fluoro-5-prop-1-en-2-ylphenyl)-4-methylbenzamide is C=C(C)c1ccc(F)c(NC(=O)c2ccc(C)c(-c3cnc(OCC)c(N4CCOCC4)c3)c2)c1.
What is the InChIKey of 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-(2-fluoro-5-prop-1-en-2-ylphenyl)-4-methylbenzamide?
The InChIKey is DVBQSUVLJKVUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-5-35-28-26(32-10-12-34-13-11-32)16-22(17-30-28)23-14-21(7-6-19(23)4)27(33)31-25-15-20(18(2)3)8-9-24(25)29/h6-9,14-17H,2,5,10-13H2,1,3-4H3,(H,31,33).
What are the key properties of 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-(2-fluoro-5-prop-1-en-2-ylphenyl)-4-methylbenzamide?
3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-(2-fluoro-5-prop-1-en-2-ylphenyl)-4-methylbenzamide has a molecular weight of 475.56 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-(2-fluoro-5-prop-1-en-2-ylphenyl)-4-methylbenzamide is sourced from PubChem (CID 90456904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).