4-[[[2-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid

C24H18F3N3O3 — CID 171361355

IUPAC4-[[[2-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H18F3N3O3/c25-24(26,27)18-11-7-16(8-12-18)14-30-21(19-3-1-2-4-20(19)29-30)22(31)28-13-15-5-9-17(10-6-15)23(32)33/h1-12H,13-14H2,(H,28,31)(H,32,33)
InChIKeyMLXNRQYLAVQFEJ-UHFFFAOYSA-N
MW453.42 g/mol
LogP4.73
Rot. Bonds6

About 4-[[[2-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid

4-[[[2-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 171361355) has the molecular formula C24H18F3N3O3 and a molecular weight of 453.42 g/mol. Its IUPAC name is 4-[[[2-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid
PubChem CID171361355
Molecular FormulaC24H18F3N3O3
Molecular Weight453.42 g/mol
Exact Mass453.13
IUPAC Name4-[[[2-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H18F3N3O3/c25-24(26,27)18-11-7-16(8-12-18)14-30-21(19-3-1-2-4-20(19)29-30)22(31)28-13-15-5-9-17(10-6-15)23(32)33/h1-12H,13-14H2,(H,28,31)(H,32,33)
InChIKeyMLXNRQYLAVQFEJ-UHFFFAOYSA-N
XLogP4.73
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid (CID 171361355) is 4-[[[2-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[[2-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is MLXNRQYLAVQFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O3/c25-24(26,27)18-11-7-16(8-12-18)14-30-21(19-3-1-2-4-20(19)29-30)22(31)28-13-15-5-9-17(10-6-15)23(32)33/h1-12H,13-14H2,(H,28,31)(H,32,33).
What are the key properties of 4-[[[2-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid?
4-[[[2-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 453.42 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 171361355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).