N-hydroxy-3-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]but-3-enamide

C21H21F3N2O5 — CID 175541404

IUPACN-hydroxy-3-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]but-3-enamide
SMILESC=C(CNc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCO2)CC(=O)NO
InChIInChI=1S/C21H21F3N2O5/c1-12(8-19(28)26-29)10-25-18-9-16(20-15(6-7-30-20)17(18)11-27)13-2-4-14(5-3-13)31-21(22,23)24/h2-5,9,25,27,29H,1,6-8,10-11H2,(H,26,28)
InChIKeyGTOHINURQQUUPA-UHFFFAOYSA-N
MW438.40 g/mol
LogP3.54
Rot. Bonds8

About N-hydroxy-3-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]but-3-enamide

N-hydroxy-3-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]but-3-enamide (PubChem CID 175541404) has the molecular formula C21H21F3N2O5 and a molecular weight of 438.40 g/mol. Its IUPAC name is N-hydroxy-3-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]but-3-enamide.

Molecular Properties

Compound NameN-hydroxy-3-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]but-3-enamide
PubChem CID175541404
Molecular FormulaC21H21F3N2O5
Molecular Weight438.40 g/mol
Exact Mass438.14
IUPAC NameN-hydroxy-3-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]but-3-enamide
SMILESC=C(CNc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCO2)CC(=O)NO
InChIInChI=1S/C21H21F3N2O5/c1-12(8-19(28)26-29)10-25-18-9-16(20-15(6-7-30-20)17(18)11-27)13-2-4-14(5-3-13)31-21(22,23)24/h2-5,9,25,27,29H,1,6-8,10-11H2,(H,26,28)
InChIKeyGTOHINURQQUUPA-UHFFFAOYSA-N
XLogP3.54
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 N-hydroxy-3-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]but-3-enamide?
The IUPAC name of N-hydroxy-3-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]but-3-enamide (CID 175541404) is N-hydroxy-3-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]but-3-enamide.
What is the SMILES notation for N-hydroxy-3-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]but-3-enamide?
The canonical SMILES for N-hydroxy-3-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]but-3-enamide is C=C(CNc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCO2)CC(=O)NO.
What is the InChIKey of N-hydroxy-3-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]but-3-enamide?
The InChIKey is GTOHINURQQUUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O5/c1-12(8-19(28)26-29)10-25-18-9-16(20-15(6-7-30-20)17(18)11-27)13-2-4-14(5-3-13)31-21(22,23)24/h2-5,9,25,27,29H,1,6-8,10-11H2,(H,26,28).
What are the key properties of N-hydroxy-3-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]but-3-enamide?
N-hydroxy-3-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]but-3-enamide has a molecular weight of 438.40 g/mol, XLogP of 3.54, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]but-3-enamide is sourced from PubChem (CID 175541404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).