3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid

C36H34F3N3O4 — CID 122189573

IUPAC3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccc(C)cc3)cc21
InChIInChI=1S/C36H34F3N3O4/c1-4-5-30(24-10-12-25(13-11-24)35(45)40-19-18-33(43)44)42-31-20-26(23-8-6-22(2)7-9-23)14-16-28(31)34(41-42)29-21-27(36(37,38)39)15-17-32(29)46-3/h6-17,20-21,30H,4-5,18-19H2,1-3H3,(H,40,45)(H,43,44)
InChIKeyZTWOYZCDZLBDLH-UHFFFAOYSA-N
MW629.68 g/mol
LogP8.30
Rot. Bonds11

About 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid

3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 122189573) has the molecular formula C36H34F3N3O4 and a molecular weight of 629.68 g/mol. Its IUPAC name is 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid
PubChem CID122189573
Molecular FormulaC36H34F3N3O4
Molecular Weight629.68 g/mol
Exact Mass629.25
IUPAC Name3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccc(C)cc3)cc21
InChIInChI=1S/C36H34F3N3O4/c1-4-5-30(24-10-12-25(13-11-24)35(45)40-19-18-33(43)44)42-31-20-26(23-8-6-22(2)7-9-23)14-16-28(31)34(41-42)29-21-27(36(37,38)39)15-17-32(29)46-3/h6-17,20-21,30H,4-5,18-19H2,1-3H3,(H,40,45)(H,43,44)
InChIKeyZTWOYZCDZLBDLH-UHFFFAOYSA-N
XLogP8.30
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.68
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid (CID 122189573) is 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccc(C)cc3)cc21.
What is the InChIKey of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The InChIKey is ZTWOYZCDZLBDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N3O4/c1-4-5-30(24-10-12-25(13-11-24)35(45)40-19-18-33(43)44)42-31-20-26(23-8-6-22(2)7-9-23)14-16-28(31)34(41-42)29-21-27(36(37,38)39)15-17-32(29)46-3/h6-17,20-21,30H,4-5,18-19H2,1-3H3,(H,40,45)(H,43,44).
What are the key properties of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 629.68 g/mol, XLogP of 8.30, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 122189573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).