4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid

C32H17F6N7O4 — CID 177155012

IUPAC4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3ccc4[nH]c5ccc(-c6cn(-c7ccc(C(=O)O)c(C(F)(F)F)c7)nn6)cc5c4c3)nn2)cc1C(F)(F)F
InChIInChI=1S/C32H17F6N7O4/c33-31(34,35)23-11-17(3-5-19(23)29(46)47)44-13-27(40-42-44)15-1-7-25-21(9-15)22-10-16(2-8-26(22)39-25)28-14-45(43-41-28)18-4-6-20(30(48)49)24(12-18)32(36,37)38/h1-14,39H,(H,46,47)(H,48,49)
InChIKeyGVKBUYPBWVTYFK-UHFFFAOYSA-N
MW677.52 g/mol
LogP7.25
Rot. Bonds6

About 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid

4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 177155012) has the molecular formula C32H17F6N7O4 and a molecular weight of 677.52 g/mol. Its IUPAC name is 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID177155012
Molecular FormulaC32H17F6N7O4
Molecular Weight677.52 g/mol
Exact Mass677.12
IUPAC Name4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3ccc4[nH]c5ccc(-c6cn(-c7ccc(C(=O)O)c(C(F)(F)F)c7)nn6)cc5c4c3)nn2)cc1C(F)(F)F
InChIInChI=1S/C32H17F6N7O4/c33-31(34,35)23-11-17(3-5-19(23)29(46)47)44-13-27(40-42-44)15-1-7-25-21(9-15)22-10-16(2-8-26(22)39-25)28-14-45(43-41-28)18-4-6-20(30(48)49)24(12-18)32(36,37)38/h1-14,39H,(H,46,47)(H,48,49)
InChIKeyGVKBUYPBWVTYFK-UHFFFAOYSA-N
XLogP7.25
TPSA151.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.52
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(5-carboxy-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid
CID 16749196
3-[[6-[1-[(3-Methylbenzotriazol-5-yl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682153
1,10-Dihydropyrrolo[2,3-a]carbazole-4-carboxylic acid
CID 70691252
5-(6-fluoro-1H-indol-4-yl)-3-[5-(methylaminomethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350377
3-(5-fluoro-1H-indol-3-yl)-1H-indole-5-carboxylic acid
CID 15949027
3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936436
3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936441
5-[[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]methyl]-2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]benzoic acid
CID 45117683
4-[4-(5-{[3-(3,5-difluorophenyl)-6-oxopyridazin-1(6H)-yl]methyl}-1H-indazol-3-yl)-1H-1,2,3-triazol-1-yl]benzoic acid
CID 67981025
2-methyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 88438978
2-fluoro-N-[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118408580
3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid
CID 118408581

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (CID 177155012) is 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(-n2cc(-c3ccc4[nH]c5ccc(-c6cn(-c7ccc(C(=O)O)c(C(F)(F)F)c7)nn6)cc5c4c3)nn2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is GVKBUYPBWVTYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17F6N7O4/c33-31(34,35)23-11-17(3-5-19(23)29(46)47)44-13-27(40-42-44)15-1-7-25-21(9-15)22-10-16(2-8-26(22)39-25)28-14-45(43-41-28)18-4-6-20(30(48)49)24(12-18)32(36,37)38/h1-14,39H,(H,46,47)(H,48,49).
What are the key properties of 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 677.52 g/mol, XLogP of 7.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 177155012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).