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

C36H34F3N3O5 — CID 122189569

IUPAC3-[[4-[1-[5-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2cc(-c3ccc(OC)cc3)ccc21
InChIInChI=1S/C36H34F3N3O5/c1-4-5-30(23-6-8-24(9-7-23)35(45)40-19-18-33(43)44)42-31-16-12-25(22-10-14-27(46-2)15-11-22)20-28(31)34(41-42)29-21-26(36(37,38)39)13-17-32(29)47-3/h6-17,20-21,30H,4-5,18-19H2,1-3H3,(H,40,45)(H,43,44)
InChIKeyYFFFHANTAHJQKH-UHFFFAOYSA-N
MW645.68 g/mol
LogP8.00
Rot. Bonds12

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

3-[[4-[1-[5-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 122189569) has the molecular formula C36H34F3N3O5 and a molecular weight of 645.68 g/mol. Its IUPAC name is 3-[[4-[1-[5-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[5-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
PubChem CID122189569
Molecular FormulaC36H34F3N3O5
Molecular Weight645.68 g/mol
Exact Mass645.25
IUPAC Name3-[[4-[1-[5-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2cc(-c3ccc(OC)cc3)ccc21
InChIInChI=1S/C36H34F3N3O5/c1-4-5-30(23-6-8-24(9-7-23)35(45)40-19-18-33(43)44)42-31-16-12-25(22-10-14-27(46-2)15-11-22)20-28(31)34(41-42)29-21-26(36(37,38)39)13-17-32(29)47-3/h6-17,20-21,30H,4-5,18-19H2,1-3H3,(H,40,45)(H,43,44)
InChIKeyYFFFHANTAHJQKH-UHFFFAOYSA-N
XLogP8.00
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.68
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[5-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074518
(S)-4'-((5-(1-(4-Methoxyphenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075179
3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189577
3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid
CID 122189714
trans-3-(4-((5-(4-tert-butylcyclohexyl)-3-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)propanoic acid
CID 10030948
2-(4-((3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)acetic acid
CID 10076914
3-(4-(1-(3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid
CID 10461326
3-(4-((3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)propanoic acid
CID 10483611
(S)-3-(4-(1-(3-(2-fluoro-5-(trifluoromethyl)phenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid
CID 11621378
3-(3-((3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)propanoic acid
CID 53316573
3-[[4-[(1S)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304088
3-[[4-[(1R)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304090

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[5-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[5-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid (CID 122189569) is 3-[[4-[1-[5-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[5-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[5-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)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)c2cc(-c3ccc(OC)cc3)ccc21.
What is the InChIKey of 3-[[4-[1-[5-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The InChIKey is YFFFHANTAHJQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N3O5/c1-4-5-30(23-6-8-24(9-7-23)35(45)40-19-18-33(43)44)42-31-16-12-25(22-10-14-27(46-2)15-11-22)20-28(31)34(41-42)29-21-26(36(37,38)39)13-17-32(29)47-3/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-[5-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[5-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 645.68 g/mol, XLogP of 8.00, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[5-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 122189569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).