2-[[[4-cyano-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide

C20H19F4N3O3S — CID 170281081

IUPAC2-[[[4-cyano-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide
SMILESC=C(CNc1cc(-c2ccc(S(C)(F)(F)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)NO
InChIInChI=1S/C20H19F4N3O3S/c1-12(20(28)27-29)11-26-18-9-16(19-15(7-8-30-19)17(18)10-25)13-3-5-14(6-4-13)31(2,21,22,23)24/h3-6,9,26,29H,1,7-8,11H2,2H3,(H,27,28)
InChIKeyVTDOMTONBWOQMH-UHFFFAOYSA-N
MW457.45 g/mol
LogP5.04
Rot. Bonds6

About 2-[[[4-cyano-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide

2-[[[4-cyano-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide (PubChem CID 170281081) has the molecular formula C20H19F4N3O3S and a molecular weight of 457.45 g/mol. Its IUPAC name is 2-[[[4-cyano-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name2-[[[4-cyano-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide
PubChem CID170281081
Molecular FormulaC20H19F4N3O3S
Molecular Weight457.45 g/mol
Exact Mass457.11
IUPAC Name2-[[[4-cyano-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide
SMILESC=C(CNc1cc(-c2ccc(S(C)(F)(F)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)NO
InChIInChI=1S/C20H19F4N3O3S/c1-12(20(28)27-29)11-26-18-9-16(19-15(7-8-30-19)17(18)10-25)13-3-5-14(6-4-13)31(2,21,22,23)24/h3-6,9,26,29H,1,7-8,11H2,2H3,(H,27,28)
InChIKeyVTDOMTONBWOQMH-UHFFFAOYSA-N
XLogP5.04
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 2-[[[4-cyano-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 2-[[[4-cyano-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide (CID 170281081) is 2-[[[4-cyano-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 2-[[[4-cyano-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 2-[[[4-cyano-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide is C=C(CNc1cc(-c2ccc(S(C)(F)(F)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)NO.
What is the InChIKey of 2-[[[4-cyano-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide?
The InChIKey is VTDOMTONBWOQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N3O3S/c1-12(20(28)27-29)11-26-18-9-16(19-15(7-8-30-19)17(18)10-25)13-3-5-14(6-4-13)31(2,21,22,23)24/h3-6,9,26,29H,1,7-8,11H2,2H3,(H,27,28).
What are the key properties of 2-[[[4-cyano-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide?
2-[[[4-cyano-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide has a molecular weight of 457.45 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-cyano-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 170281081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).