N-tert-butyl-2,4,5-trifluoro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide

C17H22F3NO7 — CID 44816539

IUPACN-tert-butyl-2,4,5-trifluoro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
SMILESCC(C)(C)NC(=O)c1cc(F)c(F)c(OC2OC(CO)C(O)C(O)C2O)c1F
InChIInChI=1S/C17H22F3NO7/c1-17(2,3)21-15(26)6-4-7(18)10(20)14(9(6)19)28-16-13(25)12(24)11(23)8(5-22)27-16/h4,8,11-13,16,22-25H,5H2,1-3H3,(H,21,26)
InChIKeySVBMGGUTBLJHSV-UHFFFAOYSA-N
MW409.36 g/mol
LogP-0.19
Rot. Bonds4

About N-tert-butyl-2,4,5-trifluoro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide

N-tert-butyl-2,4,5-trifluoro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide (PubChem CID 44816539) has the molecular formula C17H22F3NO7 and a molecular weight of 409.36 g/mol. Its IUPAC name is N-tert-butyl-2,4,5-trifluoro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide.

Molecular Properties

Compound NameN-tert-butyl-2,4,5-trifluoro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
PubChem CID44816539
Molecular FormulaC17H22F3NO7
Molecular Weight409.36 g/mol
Exact Mass409.13
IUPAC NameN-tert-butyl-2,4,5-trifluoro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
SMILESCC(C)(C)NC(=O)c1cc(F)c(F)c(OC2OC(CO)C(O)C(O)C2O)c1F
InChIInChI=1S/C17H22F3NO7/c1-17(2,3)21-15(26)6-4-7(18)10(20)14(9(6)19)28-16-13(25)12(24)11(23)8(5-22)27-16/h4,8,11-13,16,22-25H,5H2,1-3H3,(H,21,26)
InChIKeySVBMGGUTBLJHSV-UHFFFAOYSA-N
XLogP-0.19
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 5-0.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,4,5-trifluoro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The IUPAC name of N-tert-butyl-2,4,5-trifluoro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide (CID 44816539) is N-tert-butyl-2,4,5-trifluoro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide.
What is the SMILES notation for N-tert-butyl-2,4,5-trifluoro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The canonical SMILES for N-tert-butyl-2,4,5-trifluoro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide is CC(C)(C)NC(=O)c1cc(F)c(F)c(OC2OC(CO)C(O)C(O)C2O)c1F.
What is the InChIKey of N-tert-butyl-2,4,5-trifluoro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The InChIKey is SVBMGGUTBLJHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO7/c1-17(2,3)21-15(26)6-4-7(18)10(20)14(9(6)19)28-16-13(25)12(24)11(23)8(5-22)27-16/h4,8,11-13,16,22-25H,5H2,1-3H3,(H,21,26).
What are the key properties of N-tert-butyl-2,4,5-trifluoro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
N-tert-butyl-2,4,5-trifluoro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide has a molecular weight of 409.36 g/mol, XLogP of -0.19, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,4,5-trifluoro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide is sourced from PubChem (CID 44816539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).