4-fluoro-2-[(4-hydroxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C26H21F4N5O5 — CID 25186437

IUPAC4-fluoro-2-[(4-hydroxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC(C)N(C(=O)c1ccc(O)cc1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C26H21F4N5O5/c1-14(2)35(24(37)16-3-5-17(36)6-4-16)21-11-20(27)22(10-18(21)25(38)39)40-23-19(26(28,29)30)9-15(12-31-23)13-34-32-7-8-33-34/h3-12,14,36H,13H2,1-2H3,(H,38,39)
InChIKeyXYRKJGPXHQAQDH-UHFFFAOYSA-N
MW559.48 g/mol
LogP5.13
Rot. Bonds8

About 4-fluoro-2-[(4-hydroxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

4-fluoro-2-[(4-hydroxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 25186437) has the molecular formula C26H21F4N5O5 and a molecular weight of 559.48 g/mol. Its IUPAC name is 4-fluoro-2-[(4-hydroxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(4-hydroxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID25186437
Molecular FormulaC26H21F4N5O5
Molecular Weight559.48 g/mol
Exact Mass559.15
IUPAC Name4-fluoro-2-[(4-hydroxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC(C)N(C(=O)c1ccc(O)cc1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C26H21F4N5O5/c1-14(2)35(24(37)16-3-5-17(36)6-4-16)21-11-20(27)22(10-18(21)25(38)39)40-23-19(26(28,29)30)9-15(12-31-23)13-34-32-7-8-33-34/h3-12,14,36H,13H2,1-2H3,(H,38,39)
InChIKeyXYRKJGPXHQAQDH-UHFFFAOYSA-N
XLogP5.13
TPSA130.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.48
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-hydroxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-fluoro-2-[(4-hydroxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 25186437) is 4-fluoro-2-[(4-hydroxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(4-hydroxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(4-hydroxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC(C)N(C(=O)c1ccc(O)cc1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 4-fluoro-2-[(4-hydroxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is XYRKJGPXHQAQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N5O5/c1-14(2)35(24(37)16-3-5-17(36)6-4-16)21-11-20(27)22(10-18(21)25(38)39)40-23-19(26(28,29)30)9-15(12-31-23)13-34-32-7-8-33-34/h3-12,14,36H,13H2,1-2H3,(H,38,39).
What are the key properties of 4-fluoro-2-[(4-hydroxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
4-fluoro-2-[(4-hydroxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 559.48 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-hydroxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 25186437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).