propan-2-yl 3-[2-chloro-4-fluoro-5-[hydroxy-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate

C19H20ClF4N3O5 — CID 170170148

IUPACpropan-2-yl 3-[2-chloro-4-fluoro-5-[hydroxy-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCN/C(=C\C(=O)N(O)c1cc(C2=NOC(C)(C(=O)OC(C)C)C2)c(Cl)cc1F)C(F)(F)F
InChIInChI=1S/C19H20ClF4N3O5/c1-9(2)31-17(29)18(3)8-13(26-32-18)10-5-14(12(21)6-11(10)20)27(30)16(28)7-15(25-4)19(22,23)24/h5-7,9,25,30H,8H2,1-4H3/b15-7-
InChIKeyHRWQMYJYYODADG-CHHVJCJISA-N
MW481.83 g/mol
LogP3.70
Rot. Bonds6

About propan-2-yl 3-[2-chloro-4-fluoro-5-[hydroxy-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate

propan-2-yl 3-[2-chloro-4-fluoro-5-[hydroxy-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 170170148) has the molecular formula C19H20ClF4N3O5 and a molecular weight of 481.83 g/mol. Its IUPAC name is propan-2-yl 3-[2-chloro-4-fluoro-5-[hydroxy-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-chloro-4-fluoro-5-[hydroxy-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID170170148
Molecular FormulaC19H20ClF4N3O5
Molecular Weight481.83 g/mol
Exact Mass481.10
IUPAC Namepropan-2-yl 3-[2-chloro-4-fluoro-5-[hydroxy-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCN/C(=C\C(=O)N(O)c1cc(C2=NOC(C)(C(=O)OC(C)C)C2)c(Cl)cc1F)C(F)(F)F
InChIInChI=1S/C19H20ClF4N3O5/c1-9(2)31-17(29)18(3)8-13(26-32-18)10-5-14(12(21)6-11(10)20)27(30)16(28)7-15(25-4)19(22,23)24/h5-7,9,25,30H,8H2,1-4H3/b15-7-
InChIKeyHRWQMYJYYODADG-CHHVJCJISA-N
XLogP3.70
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.83
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-chloro-4-fluoro-5-[hydroxy-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of propan-2-yl 3-[2-chloro-4-fluoro-5-[hydroxy-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 170170148) is propan-2-yl 3-[2-chloro-4-fluoro-5-[hydroxy-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-[2-chloro-4-fluoro-5-[hydroxy-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for propan-2-yl 3-[2-chloro-4-fluoro-5-[hydroxy-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate is CN/C(=C\C(=O)N(O)c1cc(C2=NOC(C)(C(=O)OC(C)C)C2)c(Cl)cc1F)C(F)(F)F.
What is the InChIKey of propan-2-yl 3-[2-chloro-4-fluoro-5-[hydroxy-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is HRWQMYJYYODADG-CHHVJCJISA-N. The full InChI is InChI=1S/C19H20ClF4N3O5/c1-9(2)31-17(29)18(3)8-13(26-32-18)10-5-14(12(21)6-11(10)20)27(30)16(28)7-15(25-4)19(22,23)24/h5-7,9,25,30H,8H2,1-4H3/b15-7-.
What are the key properties of propan-2-yl 3-[2-chloro-4-fluoro-5-[hydroxy-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
propan-2-yl 3-[2-chloro-4-fluoro-5-[hydroxy-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 481.83 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-chloro-4-fluoro-5-[hydroxy-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 170170148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).