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5-[2-(3-carbamoyl-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzamide

C17H12F6N2O4 — CID 171061656

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[2-(3-carbamoyl-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzamide
SMILESNC(=O)c1cc(C(c2ccc(O)c(C(N)=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C17H12F6N2O4/c18-16(19,20)15(17(21,22)23,7-1-3-11(26)9(5-7)13(24)28)8-2-4-12(27)10(6-8)14(25)29/h1-6,26-27H,(H2,24,28)(H2,25,29)
InChIKeyZEWQYSOKPFYLGS-UHFFFAOYSA-N
MW422.28 g/mol
LogP2.71
Rot. Bonds4

About 5-[2-(3-carbamoyl-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzamide

5-[2-(3-carbamoyl-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzamide (PubChem CID 171061656) has the molecular formula C17H12F6N2O4 and a molecular weight of 422.28 g/mol. Its IUPAC name is 5-[2-(3-carbamoyl-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[2-(3-carbamoyl-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzamide
PubChem CID171061656
Molecular FormulaC17H12F6N2O4
Molecular Weight422.28 g/mol
Exact Mass422.07
IUPAC Name5-[2-(3-carbamoyl-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzamide
SMILESNC(=O)c1cc(C(c2ccc(O)c(C(N)=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C17H12F6N2O4/c18-16(19,20)15(17(21,22)23,7-1-3-11(26)9(5-7)13(24)28)8-2-4-12(27)10(6-8)14(25)29/h1-6,26-27H,(H2,24,28)(H2,25,29)
InChIKeyZEWQYSOKPFYLGS-UHFFFAOYSA-N
XLogP2.71
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-carbamoyl-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzamide?
The IUPAC name of 5-[2-(3-carbamoyl-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzamide (CID 171061656) is 5-[2-(3-carbamoyl-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[2-(3-carbamoyl-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzamide?
The canonical SMILES for 5-[2-(3-carbamoyl-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzamide is NC(=O)c1cc(C(c2ccc(O)c(C(N)=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O.
What is the InChIKey of 5-[2-(3-carbamoyl-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzamide?
The InChIKey is ZEWQYSOKPFYLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N2O4/c18-16(19,20)15(17(21,22)23,7-1-3-11(26)9(5-7)13(24)28)8-2-4-12(27)10(6-8)14(25)29/h1-6,26-27H,(H2,24,28)(H2,25,29).
What are the key properties of 5-[2-(3-carbamoyl-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzamide?
5-[2-(3-carbamoyl-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzamide has a molecular weight of 422.28 g/mol, XLogP of 2.71, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-carbamoyl-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzamide is sourced from PubChem (CID 171061656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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