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

C27H23F4N5O5 — CID 25186161

IUPAC4-fluoro-2-[(4-methoxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOc1ccc(C(=O)N(c2cc(F)c(Oc3ncc(Cn4nccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)cc1
InChIInChI=1S/C27H23F4N5O5/c1-15(2)36(25(37)17-4-6-18(40-3)7-5-17)22-12-21(28)23(11-19(22)26(38)39)41-24-20(27(29,30)31)10-16(13-32-24)14-35-33-8-9-34-35/h4-13,15H,14H2,1-3H3,(H,38,39)
InChIKeyHJXCCXIKEFGZOA-UHFFFAOYSA-N
MW573.50 g/mol
LogP5.43
Rot. Bonds9

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

4-fluoro-2-[(4-methoxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 25186161) has the molecular formula C27H23F4N5O5 and a molecular weight of 573.50 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methoxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(4-methoxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID25186161
Molecular FormulaC27H23F4N5O5
Molecular Weight573.50 g/mol
Exact Mass573.16
IUPAC Name4-fluoro-2-[(4-methoxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOc1ccc(C(=O)N(c2cc(F)c(Oc3ncc(Cn4nccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)cc1
InChIInChI=1S/C27H23F4N5O5/c1-15(2)36(25(37)17-4-6-18(40-3)7-5-17)22-12-21(28)23(11-19(22)26(38)39)41-24-20(27(29,30)31)10-16(13-32-24)14-35-33-8-9-34-35/h4-13,15H,14H2,1-3H3,(H,38,39)
InChIKeyHJXCCXIKEFGZOA-UHFFFAOYSA-N
XLogP5.43
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.50
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-fluoro-2-[(4-methoxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methoxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-fluoro-2-[(4-methoxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 25186161) is 4-fluoro-2-[(4-methoxybenzoyl)-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-methoxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(4-methoxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is COc1ccc(C(=O)N(c2cc(F)c(Oc3ncc(Cn4nccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)cc1.
What is the InChIKey of 4-fluoro-2-[(4-methoxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is HJXCCXIKEFGZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O5/c1-15(2)36(25(37)17-4-6-18(40-3)7-5-17)22-12-21(28)23(11-19(22)26(38)39)41-24-20(27(29,30)31)10-16(13-32-24)14-35-33-8-9-34-35/h4-13,15H,14H2,1-3H3,(H,38,39).
What are the key properties of 4-fluoro-2-[(4-methoxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
4-fluoro-2-[(4-methoxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 573.50 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methoxybenzoyl)-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 25186161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).