4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid

C25H20F3N3O3 — CID 155390698

IUPAC4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1n[nH]c2cccc(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20F3N3O3/c1-14(16-7-9-17(10-8-16)24(33)34)29-23(32)22-21-18(3-2-4-20(21)30-31-22)13-15-5-11-19(12-6-15)25(26,27)28/h2-12,14H,13H2,1H3,(H,29,32)(H,30,31)(H,33,34)/t14-/m0/s1
InChIKeyOWHLQHHQRSBXNG-AWEZNQCLSA-N
MW467.45 g/mol
LogP5.36
Rot. Bonds6

About 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 155390698) has the molecular formula C25H20F3N3O3 and a molecular weight of 467.45 g/mol. Its IUPAC name is 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID155390698
Molecular FormulaC25H20F3N3O3
Molecular Weight467.45 g/mol
Exact Mass467.15
IUPAC Name4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1n[nH]c2cccc(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20F3N3O3/c1-14(16-7-9-17(10-8-16)24(33)34)29-23(32)22-21-18(3-2-4-20(21)30-31-22)13-15-5-11-19(12-6-15)25(26,27)28/h2-12,14H,13H2,1H3,(H,29,32)(H,30,31)(H,33,34)/t14-/m0/s1
InChIKeyOWHLQHHQRSBXNG-AWEZNQCLSA-N
XLogP5.36
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid (CID 155390698) is 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1n[nH]c2cccc(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is OWHLQHHQRSBXNG-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H20F3N3O3/c1-14(16-7-9-17(10-8-16)24(33)34)29-23(32)22-21-18(3-2-4-20(21)30-31-22)13-15-5-11-19(12-6-15)25(26,27)28/h2-12,14H,13H2,1H3,(H,29,32)(H,30,31)(H,33,34)/t14-/m0/s1.
What are the key properties of 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 467.45 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 155390698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).