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

C36H31F6N3O5 — CID 122189577

IUPAC3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]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(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C36H31F6N3O5/c1-3-4-29(22-5-7-23(8-6-22)34(48)43-18-17-32(46)47)45-30-19-24(21-9-13-26(14-10-21)50-36(40,41)42)11-15-27(30)33(44-45)28-20-25(35(37,38)39)12-16-31(28)49-2/h5-16,19-20,29H,3-4,17-18H2,1-2H3,(H,43,48)(H,46,47)
InChIKeyDYWQSBBUSSDPPI-UHFFFAOYSA-N
MW699.65 g/mol
LogP8.89
Rot. Bonds12

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

3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 122189577) has the molecular formula C36H31F6N3O5 and a molecular weight of 699.65 g/mol. Its IUPAC name is 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
PubChem CID122189577
Molecular FormulaC36H31F6N3O5
Molecular Weight699.65 g/mol
Exact Mass699.22
IUPAC Name3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]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(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C36H31F6N3O5/c1-3-4-29(22-5-7-23(8-6-22)34(48)43-18-17-32(46)47)45-30-19-24(21-9-13-26(14-10-21)50-36(40,41)42)11-15-27(30)33(44-45)28-20-25(35(37,38)39)12-16-31(28)49-2/h5-16,19-20,29H,3-4,17-18H2,1-2H3,(H,43,48)(H,46,47)
InChIKeyDYWQSBBUSSDPPI-UHFFFAOYSA-N
XLogP8.89
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.65
LogP ≤ 58.89
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]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid (CID 122189577) is 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]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(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]butyl]benzoyl]amino]propanoic acid?
The InChIKey is DYWQSBBUSSDPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F6N3O5/c1-3-4-29(22-5-7-23(8-6-22)34(48)43-18-17-32(46)47)45-30-19-24(21-9-13-26(14-10-21)50-36(40,41)42)11-15-27(30)33(44-45)28-20-25(35(37,38)39)12-16-31(28)49-2/h5-16,19-20,29H,3-4,17-18H2,1-2H3,(H,43,48)(H,46,47).
What are the key properties of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 699.65 g/mol, XLogP of 8.89, 12 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]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 122189577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).