3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4-methylbenzamide

C25H24F4N4O3 — CID 90456328

IUPAC3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4-methylbenzamide
SMILESCCOc1ncc(-c2cc(C(=O)Nc3cc(C(F)(F)F)ncc3F)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C25H24F4N4O3/c1-3-36-24-21(33-6-8-35-9-7-33)11-17(13-31-24)18-10-16(5-4-15(18)2)23(34)32-20-12-22(25(27,28)29)30-14-19(20)26/h4-5,10-14H,3,6-9H2,1-2H3,(H,30,32,34)
InChIKeyATMWTCHMTMDCOQ-UHFFFAOYSA-N
MW504.48 g/mol
LogP5.10
Rot. Bonds6

About 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4-methylbenzamide

3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4-methylbenzamide (PubChem CID 90456328) has the molecular formula C25H24F4N4O3 and a molecular weight of 504.48 g/mol. Its IUPAC name is 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4-methylbenzamide
PubChem CID90456328
Molecular FormulaC25H24F4N4O3
Molecular Weight504.48 g/mol
Exact Mass504.18
IUPAC Name3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4-methylbenzamide
SMILESCCOc1ncc(-c2cc(C(=O)Nc3cc(C(F)(F)F)ncc3F)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C25H24F4N4O3/c1-3-36-24-21(33-6-8-35-9-7-33)11-17(13-31-24)18-10-16(5-4-15(18)2)23(34)32-20-12-22(25(27,28)29)30-14-19(20)26/h4-5,10-14H,3,6-9H2,1-2H3,(H,30,32,34)
InChIKeyATMWTCHMTMDCOQ-UHFFFAOYSA-N
XLogP5.10
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.48
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4-methylbenzamide?
The IUPAC name of 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4-methylbenzamide (CID 90456328) is 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4-methylbenzamide.
What is the SMILES notation for 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4-methylbenzamide?
The canonical SMILES for 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4-methylbenzamide is CCOc1ncc(-c2cc(C(=O)Nc3cc(C(F)(F)F)ncc3F)ccc2C)cc1N1CCOCC1.
What is the InChIKey of 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4-methylbenzamide?
The InChIKey is ATMWTCHMTMDCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N4O3/c1-3-36-24-21(33-6-8-35-9-7-33)11-17(13-31-24)18-10-16(5-4-15(18)2)23(34)32-20-12-22(25(27,28)29)30-14-19(20)26/h4-5,10-14H,3,6-9H2,1-2H3,(H,30,32,34).
What are the key properties of 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4-methylbenzamide?
3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4-methylbenzamide has a molecular weight of 504.48 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4-methylbenzamide is sourced from PubChem (CID 90456328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).