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

C37H33F6N3O5 — CID 122189714

IUPAC3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid
SMILESCCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C37H33F6N3O5/c1-3-4-5-30(23-6-8-24(9-7-23)35(49)44-19-18-33(47)48)46-31-20-25(22-10-14-27(15-11-22)51-37(41,42)43)12-16-28(31)34(45-46)29-21-26(36(38,39)40)13-17-32(29)50-2/h6-17,20-21,30H,3-5,18-19H2,1-2H3,(H,44,49)(H,47,48)
InChIKeyYQWKQQFUAPWMJC-UHFFFAOYSA-N
MW713.68 g/mol
LogP9.28
Rot. Bonds13

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

3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid (PubChem CID 122189714) has the molecular formula C37H33F6N3O5 and a molecular weight of 713.68 g/mol. Its IUPAC name is 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid
PubChem CID122189714
Molecular FormulaC37H33F6N3O5
Molecular Weight713.68 g/mol
Exact Mass713.23
IUPAC Name3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid
SMILESCCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C37H33F6N3O5/c1-3-4-5-30(23-6-8-24(9-7-23)35(49)44-19-18-33(47)48)46-31-20-25(22-10-14-27(15-11-22)51-37(41,42)43)12-16-28(31)34(45-46)29-21-26(36(38,39)40)13-17-32(29)50-2/h6-17,20-21,30H,3-5,18-19H2,1-2H3,(H,44,49)(H,47,48)
InChIKeyYQWKQQFUAPWMJC-UHFFFAOYSA-N
XLogP9.28
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.68
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid (CID 122189714) is 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid is CCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc21.
What is the InChIKey of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid?
The InChIKey is YQWKQQFUAPWMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F6N3O5/c1-3-4-5-30(23-6-8-24(9-7-23)35(49)44-19-18-33(47)48)46-31-20-25(22-10-14-27(15-11-22)51-37(41,42)43)12-16-28(31)34(45-46)29-21-26(36(38,39)40)13-17-32(29)50-2/h6-17,20-21,30H,3-5,18-19H2,1-2H3,(H,44,49)(H,47,48).
What are the key properties of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid has a molecular weight of 713.68 g/mol, XLogP of 9.28, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 122189714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).