ethyl 5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-(trifluoromethyl)pyridine-3-carboxylate

C20H19F4N3O4 — CID 69461854

IUPACethyl 5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cnc1C(F)(F)F
InChIInChI=1S/C20H19F4N3O4/c1-2-31-19(29)16-10-14(11-25-17(16)20(22,23)24)26-18(28)12-7-13(21)9-15(8-12)27-3-5-30-6-4-27/h7-11H,2-6H2,1H3,(H,26,28)
InChIKeyBZQBILXFABZVTK-UHFFFAOYSA-N
MW441.38 g/mol
LogP3.51
Rot. Bonds5

About ethyl 5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 69461854) has the molecular formula C20H19F4N3O4 and a molecular weight of 441.38 g/mol. Its IUPAC name is ethyl 5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID69461854
Molecular FormulaC20H19F4N3O4
Molecular Weight441.38 g/mol
Exact Mass441.13
IUPAC Nameethyl 5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cnc1C(F)(F)F
InChIInChI=1S/C20H19F4N3O4/c1-2-31-19(29)16-10-14(11-25-17(16)20(22,23)24)26-18(28)12-7-13(21)9-15(8-12)27-3-5-30-6-4-27/h7-11H,2-6H2,1H3,(H,26,28)
InChIKeyBZQBILXFABZVTK-UHFFFAOYSA-N
XLogP3.51
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-morpholin-4-yl-5-(3-pyridylcarbonylamino)benzoate
CID 3162289
3-Pyridinecarboxylic acid, 5-(benzoylamino)-, ethyl ester
CID 657658
Methyl 4-(4-methylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate
CID 1872663
Methyl 2-morpholin-4-yl-5-(pyridine-3-carbonylamino)benzoate
CID 3163529
pyridin-3-ylmethyl N-[[4-[[4-fluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
CID 156781159
pyridin-3-ylmethyl N-[[4-[[5-fluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
CID 156781182
Propyl 3-(3-pyridylcarbonylamino)benzoate
CID 1563227
[2-[2-Morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2333994
Ethyl 4-(4-acetylpiperazin-1-yl)-3-[(pyridin-3-ylcarbonyl)amino]benzoate
CID 3163313
Methyl 4-morpholin-4-yl-3-(pyridine-3-carbonylamino)benzoate
CID 6463987
(R)-ethyl 5-(4-(1-amino-2-(2,5-difluorophenyl)ethyl)piperidin-1-yl)nicotinate
CID 53317582
Methyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate
CID 3162283

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 69461854) is ethyl 5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cnc1C(F)(F)F.
What is the InChIKey of ethyl 5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is BZQBILXFABZVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N3O4/c1-2-31-19(29)16-10-14(11-25-17(16)20(22,23)24)26-18(28)12-7-13(21)9-15(8-12)27-3-5-30-6-4-27/h7-11H,2-6H2,1H3,(H,26,28).
What are the key properties of ethyl 5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 441.38 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 69461854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).