(Z)-3-amino-1-[6-fluoro-2-(4-methoxyphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one

C19H13F9N2O2 — CID 16744383

IUPAC(Z)-3-amino-1-[6-fluoro-2-(4-methoxyphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one
SMILESCOc1ccc(-c2nc(F)c(C(F)(F)F)c(C(F)(F)C(F)(F)F)c2C(=O)/C=C(/C)N)cc1
InChIInChI=1S/C19H13F9N2O2/c1-8(29)7-11(31)12-13(17(21,22)19(26,27)28)14(18(23,24)25)16(20)30-15(12)9-3-5-10(32-2)6-4-9/h3-7H,29H2,1-2H3/b8-7-
InChIKeyQDUXNXFWJRVIFS-FPLPWBNLSA-N
MW472.31 g/mol
LogP5.61
Rot. Bonds5

About (Z)-3-amino-1-[6-fluoro-2-(4-methoxyphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one

(Z)-3-amino-1-[6-fluoro-2-(4-methoxyphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one (PubChem CID 16744383) has the molecular formula C19H13F9N2O2 and a molecular weight of 472.31 g/mol. Its IUPAC name is (Z)-3-amino-1-[6-fluoro-2-(4-methoxyphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-amino-1-[6-fluoro-2-(4-methoxyphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one
PubChem CID16744383
Molecular FormulaC19H13F9N2O2
Molecular Weight472.31 g/mol
Exact Mass472.08
IUPAC Name(Z)-3-amino-1-[6-fluoro-2-(4-methoxyphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one
SMILESCOc1ccc(-c2nc(F)c(C(F)(F)F)c(C(F)(F)C(F)(F)F)c2C(=O)/C=C(/C)N)cc1
InChIInChI=1S/C19H13F9N2O2/c1-8(29)7-11(31)12-13(17(21,22)19(26,27)28)14(18(23,24)25)16(20)30-15(12)9-3-5-10(32-2)6-4-9/h3-7H,29H2,1-2H3/b8-7-
InChIKeyQDUXNXFWJRVIFS-FPLPWBNLSA-N
XLogP5.61
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.31
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (Z)-3-amino-1-[6-fluoro-2-(4-methoxyphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one with MolForge

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Related Compounds

3,6-bis(4-methoxyphenyl)-4,5-bis(trifluoromethyl)pyridazine
CID 15369983
2,3,4,5-tetrafluoro-6-(4-methoxyphenyl)pyridine
CID 102219519
1,2,4,5-tetrafluoro-3-(4-methoxyphenyl)-6-(trifluoromethyl)benzene
CID 71424392
(4-methoxyphenyl)-[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanone
CID 162692086
1,5-bis(4-methoxyphenyl)-2,3-diphenyl-4,6-bis(trifluoromethyl)benzene
CID 46189438
4,5-difluoro-6-(4-methoxyphenyl)pyridine-2-carbonyl fluoride;ethane
CID 144561636
1-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-2,2,2-trifluoroethanol
CID 13127265
3-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]but-2-enamide
CID 67417518
5-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methylthiophene-2-carboxamide
CID 57302374
2-(4-methoxyphenyl)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 172909581
2,2-difluoro-2-(4-methoxyphenyl)acetamide
CID 115022146
6-(4-methoxyphenyl)-1,2,4-triazin-5-amine
CID 116822966

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-1-[6-fluoro-2-(4-methoxyphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one?
The IUPAC name of (Z)-3-amino-1-[6-fluoro-2-(4-methoxyphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one (CID 16744383) is (Z)-3-amino-1-[6-fluoro-2-(4-methoxyphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one.
What is the SMILES notation for (Z)-3-amino-1-[6-fluoro-2-(4-methoxyphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one?
The canonical SMILES for (Z)-3-amino-1-[6-fluoro-2-(4-methoxyphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one is COc1ccc(-c2nc(F)c(C(F)(F)F)c(C(F)(F)C(F)(F)F)c2C(=O)/C=C(/C)N)cc1.
What is the InChIKey of (Z)-3-amino-1-[6-fluoro-2-(4-methoxyphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one?
The InChIKey is QDUXNXFWJRVIFS-FPLPWBNLSA-N. The full InChI is InChI=1S/C19H13F9N2O2/c1-8(29)7-11(31)12-13(17(21,22)19(26,27)28)14(18(23,24)25)16(20)30-15(12)9-3-5-10(32-2)6-4-9/h3-7H,29H2,1-2H3/b8-7-.
What are the key properties of (Z)-3-amino-1-[6-fluoro-2-(4-methoxyphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one?
(Z)-3-amino-1-[6-fluoro-2-(4-methoxyphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one has a molecular weight of 472.31 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-1-[6-fluoro-2-(4-methoxyphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one is sourced from PubChem (CID 16744383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).