4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid

C21H18F6N2O6 — CID 59085098

IUPAC4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1cc(C(c2ccc(C(O)O)c(C(=O)NC)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C21H18F6N2O6/c1-28-15(30)13-7-9(3-5-11(13)17(32)33)19(20(22,23)24,21(25,26)27)10-4-6-12(18(34)35)14(8-10)16(31)29-2/h3-8,17,32-33H,1-2H3,(H,28,30)(H,29,31)(H,34,35)
InChIKeyKUVWLOUKKXTEBZ-UHFFFAOYSA-N
MW508.37 g/mol
LogP2.50
Rot. Bonds6

About 4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid

4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid (PubChem CID 59085098) has the molecular formula C21H18F6N2O6 and a molecular weight of 508.37 g/mol. Its IUPAC name is 4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
PubChem CID59085098
Molecular FormulaC21H18F6N2O6
Molecular Weight508.37 g/mol
Exact Mass508.11
IUPAC Name4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1cc(C(c2ccc(C(O)O)c(C(=O)NC)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C21H18F6N2O6/c1-28-15(30)13-7-9(3-5-11(13)17(32)33)19(20(22,23)24,21(25,26)27)10-4-6-12(18(34)35)14(8-10)16(31)29-2/h3-8,17,32-33H,1-2H3,(H,28,30)(H,29,31)(H,34,35)
InChIKeyKUVWLOUKKXTEBZ-UHFFFAOYSA-N
XLogP2.50
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.37
LogP ≤ 52.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
The IUPAC name of 4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid (CID 59085098) is 4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid is CNC(=O)c1cc(C(c2ccc(C(O)O)c(C(=O)NC)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
The InChIKey is KUVWLOUKKXTEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N2O6/c1-28-15(30)13-7-9(3-5-11(13)17(32)33)19(20(22,23)24,21(25,26)27)10-4-6-12(18(34)35)14(8-10)16(31)29-2/h3-8,17,32-33H,1-2H3,(H,28,30)(H,29,31)(H,34,35).
What are the key properties of 4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid has a molecular weight of 508.37 g/mol, XLogP of 2.50, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 59085098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).