2-fluoro-N-[(2R)-1-(4-fluoro-2-hydroxyanilino)-3,3-dimethyl-1-oxobutan-2-yl]-5-hydroxybenzamide

C19H20F2N2O4 — CID 138983896

IUPAC2-fluoro-N-[(2R)-1-(4-fluoro-2-hydroxyanilino)-3,3-dimethyl-1-oxobutan-2-yl]-5-hydroxybenzamide
SMILESCC(C)(C)[C@@H](NC(=O)c1cc(O)ccc1F)C(=O)Nc1ccc(F)cc1O
InChIInChI=1S/C19H20F2N2O4/c1-19(2,3)16(18(27)22-14-7-4-10(20)8-15(14)25)23-17(26)12-9-11(24)5-6-13(12)21/h4-9,16,24-25H,1-3H3,(H,22,27)(H,23,26)/t16-/m0/s1
InChIKeyMFIVFVPNJOBNBR-INIZCTEOSA-N
MW378.38 g/mol
LogP3.16
Rot. Bonds4

About 2-fluoro-N-[(2R)-1-(4-fluoro-2-hydroxyanilino)-3,3-dimethyl-1-oxobutan-2-yl]-5-hydroxybenzamide

2-fluoro-N-[(2R)-1-(4-fluoro-2-hydroxyanilino)-3,3-dimethyl-1-oxobutan-2-yl]-5-hydroxybenzamide (PubChem CID 138983896) has the molecular formula C19H20F2N2O4 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-1-(4-fluoro-2-hydroxyanilino)-3,3-dimethyl-1-oxobutan-2-yl]-5-hydroxybenzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2R)-1-(4-fluoro-2-hydroxyanilino)-3,3-dimethyl-1-oxobutan-2-yl]-5-hydroxybenzamide
PubChem CID138983896
Molecular FormulaC19H20F2N2O4
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name2-fluoro-N-[(2R)-1-(4-fluoro-2-hydroxyanilino)-3,3-dimethyl-1-oxobutan-2-yl]-5-hydroxybenzamide
SMILESCC(C)(C)[C@@H](NC(=O)c1cc(O)ccc1F)C(=O)Nc1ccc(F)cc1O
InChIInChI=1S/C19H20F2N2O4/c1-19(2,3)16(18(27)22-14-7-4-10(20)8-15(14)25)23-17(26)12-9-11(24)5-6-13(12)21/h4-9,16,24-25H,1-3H3,(H,22,27)(H,23,26)/t16-/m0/s1
InChIKeyMFIVFVPNJOBNBR-INIZCTEOSA-N
XLogP3.16
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2R)-1-(4-fluoro-2-hydroxyanilino)-3,3-dimethyl-1-oxobutan-2-yl]-5-hydroxybenzamide?
The IUPAC name of 2-fluoro-N-[(2R)-1-(4-fluoro-2-hydroxyanilino)-3,3-dimethyl-1-oxobutan-2-yl]-5-hydroxybenzamide (CID 138983896) is 2-fluoro-N-[(2R)-1-(4-fluoro-2-hydroxyanilino)-3,3-dimethyl-1-oxobutan-2-yl]-5-hydroxybenzamide.
What is the SMILES notation for 2-fluoro-N-[(2R)-1-(4-fluoro-2-hydroxyanilino)-3,3-dimethyl-1-oxobutan-2-yl]-5-hydroxybenzamide?
The canonical SMILES for 2-fluoro-N-[(2R)-1-(4-fluoro-2-hydroxyanilino)-3,3-dimethyl-1-oxobutan-2-yl]-5-hydroxybenzamide is CC(C)(C)[C@@H](NC(=O)c1cc(O)ccc1F)C(=O)Nc1ccc(F)cc1O.
What is the InChIKey of 2-fluoro-N-[(2R)-1-(4-fluoro-2-hydroxyanilino)-3,3-dimethyl-1-oxobutan-2-yl]-5-hydroxybenzamide?
The InChIKey is MFIVFVPNJOBNBR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20F2N2O4/c1-19(2,3)16(18(27)22-14-7-4-10(20)8-15(14)25)23-17(26)12-9-11(24)5-6-13(12)21/h4-9,16,24-25H,1-3H3,(H,22,27)(H,23,26)/t16-/m0/s1.
What are the key properties of 2-fluoro-N-[(2R)-1-(4-fluoro-2-hydroxyanilino)-3,3-dimethyl-1-oxobutan-2-yl]-5-hydroxybenzamide?
2-fluoro-N-[(2R)-1-(4-fluoro-2-hydroxyanilino)-3,3-dimethyl-1-oxobutan-2-yl]-5-hydroxybenzamide has a molecular weight of 378.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2R)-1-(4-fluoro-2-hydroxyanilino)-3,3-dimethyl-1-oxobutan-2-yl]-5-hydroxybenzamide is sourced from PubChem (CID 138983896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).