4-[(1S)-1-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid

C26H23FN4O4 — CID 155515639

IUPAC4-[(1S)-1-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCOc1ccc(Cn2nnc(-c3ccccc3)c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)cc1F
InChIInChI=1S/C26H23FN4O4/c1-16(18-9-11-20(12-10-18)26(33)34)28-25(32)24-23(19-6-4-3-5-7-19)29-30-31(24)15-17-8-13-22(35-2)21(27)14-17/h3-14,16H,15H2,1-2H3,(H,28,32)(H,33,34)/t16-/m0/s1
InChIKeyLXDOEDBTKVEZSH-INIZCTEOSA-N
MW474.49 g/mol
LogP4.33
Rot. Bonds8

About 4-[(1S)-1-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 155515639) has the molecular formula C26H23FN4O4 and a molecular weight of 474.49 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID155515639
Molecular FormulaC26H23FN4O4
Molecular Weight474.49 g/mol
Exact Mass474.17
IUPAC Name4-[(1S)-1-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCOc1ccc(Cn2nnc(-c3ccccc3)c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)cc1F
InChIInChI=1S/C26H23FN4O4/c1-16(18-9-11-20(12-10-18)26(33)34)28-25(32)24-23(19-6-4-3-5-7-19)29-30-31(24)15-17-8-13-22(35-2)21(27)14-17/h3-14,16H,15H2,1-2H3,(H,28,32)(H,33,34)/t16-/m0/s1
InChIKeyLXDOEDBTKVEZSH-INIZCTEOSA-N
XLogP4.33
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(1S)-1-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]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-[(1S)-1-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid (CID 155515639) is 4-[(1S)-1-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid is COc1ccc(Cn2nnc(-c3ccccc3)c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)cc1F.
What is the InChIKey of 4-[(1S)-1-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is LXDOEDBTKVEZSH-INIZCTEOSA-N. The full InChI is InChI=1S/C26H23FN4O4/c1-16(18-9-11-20(12-10-18)26(33)34)28-25(32)24-23(19-6-4-3-5-7-19)29-30-31(24)15-17-8-13-22(35-2)21(27)14-17/h3-14,16H,15H2,1-2H3,(H,28,32)(H,33,34)/t16-/m0/s1.
What are the key properties of 4-[(1S)-1-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 474.49 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 155515639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).