3-[[4-[1-[6-[4-(trifluoromethoxy)phenyl]-3-(2,3,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid

C32H23F6N3O4 — CID 122189695

IUPAC3-[[4-[1-[6-[4-(trifluoromethoxy)phenyl]-3-(2,3,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(F)cc(F)c2F)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C32H23F6N3O4/c1-17(18-2-4-20(5-3-18)31(44)39-13-12-28(42)43)41-27-14-21(19-6-9-23(10-7-19)45-32(36,37)38)8-11-24(27)30(40-41)25-15-22(33)16-26(34)29(25)35/h2-11,14-17H,12-13H2,1H3,(H,39,44)(H,42,43)
InChIKeyBIXZGCLRWDRIEC-UHFFFAOYSA-N
MW627.54 g/mol
LogP7.50
Rot. Bonds9

About 3-[[4-[1-[6-[4-(trifluoromethoxy)phenyl]-3-(2,3,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[1-[6-[4-(trifluoromethoxy)phenyl]-3-(2,3,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 122189695) has the molecular formula C32H23F6N3O4 and a molecular weight of 627.54 g/mol. Its IUPAC name is 3-[[4-[1-[6-[4-(trifluoromethoxy)phenyl]-3-(2,3,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[6-[4-(trifluoromethoxy)phenyl]-3-(2,3,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
PubChem CID122189695
Molecular FormulaC32H23F6N3O4
Molecular Weight627.54 g/mol
Exact Mass627.16
IUPAC Name3-[[4-[1-[6-[4-(trifluoromethoxy)phenyl]-3-(2,3,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(F)cc(F)c2F)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C32H23F6N3O4/c1-17(18-2-4-20(5-3-18)31(44)39-13-12-28(42)43)41-27-14-21(19-6-9-23(10-7-19)45-32(36,37)38)8-11-24(27)30(40-41)25-15-22(33)16-26(34)29(25)35/h2-11,14-17H,12-13H2,1H3,(H,39,44)(H,42,43)
InChIKeyBIXZGCLRWDRIEC-UHFFFAOYSA-N
XLogP7.50
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.54
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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
3-[[4-[(1R)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 11585452
(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-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 57518490
(+/-)-3-(4-(1-(4-(2H-indazol-2-yl)phenoxy)butyl)benzamido)propanoic acid
CID 68157252
3-[[4-[(1S)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304088

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[6-[4-(trifluoromethoxy)phenyl]-3-(2,3,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[6-[4-(trifluoromethoxy)phenyl]-3-(2,3,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 122189695) is 3-[[4-[1-[6-[4-(trifluoromethoxy)phenyl]-3-(2,3,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[6-[4-(trifluoromethoxy)phenyl]-3-(2,3,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[6-[4-(trifluoromethoxy)phenyl]-3-(2,3,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid is CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(F)cc(F)c2F)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc21.
What is the InChIKey of 3-[[4-[1-[6-[4-(trifluoromethoxy)phenyl]-3-(2,3,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is BIXZGCLRWDRIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F6N3O4/c1-17(18-2-4-20(5-3-18)31(44)39-13-12-28(42)43)41-27-14-21(19-6-9-23(10-7-19)45-32(36,37)38)8-11-24(27)30(40-41)25-15-22(33)16-26(34)29(25)35/h2-11,14-17H,12-13H2,1H3,(H,39,44)(H,42,43).
What are the key properties of 3-[[4-[1-[6-[4-(trifluoromethoxy)phenyl]-3-(2,3,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[6-[4-(trifluoromethoxy)phenyl]-3-(2,3,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 627.54 g/mol, XLogP of 7.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[6-[4-(trifluoromethoxy)phenyl]-3-(2,3,5-trifluorophenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 122189695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).