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

C34H22F6N8O3 — CID 177154838

IUPAC4-[4-[6-[1-[4-(dimethylcarbamoyl)-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESCN(C)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/C34H22F6N8O3/c1-46(2)31(49)21-7-5-19(13-25(21)33(35,36)37)47-15-29(42-44-47)17-3-9-27-23(11-17)24-12-18(4-10-28(24)41-27)30-16-48(45-43-30)20-6-8-22(32(50)51)26(14-20)34(38,39)40/h3-16,41H,1-2H3,(H,50,51)
InChIKeyLKMFZUAWRMGSSY-UHFFFAOYSA-N
MW704.59 g/mol
LogP7.25
Rot. Bonds6

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

4-[4-[6-[1-[4-(dimethylcarbamoyl)-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 177154838) has the molecular formula C34H22F6N8O3 and a molecular weight of 704.59 g/mol. Its IUPAC name is 4-[4-[6-[1-[4-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID177154838
Molecular FormulaC34H22F6N8O3
Molecular Weight704.59 g/mol
Exact Mass704.17
IUPAC Name4-[4-[6-[1-[4-(dimethylcarbamoyl)-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESCN(C)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/C34H22F6N8O3/c1-46(2)31(49)21-7-5-19(13-25(21)33(35,36)37)47-15-29(42-44-47)17-3-9-27-23(11-17)24-12-18(4-10-28(24)41-27)30-16-48(45-43-30)20-6-8-22(32(50)51)26(14-20)34(38,39)40/h3-16,41H,1-2H3,(H,50,51)
InChIKeyLKMFZUAWRMGSSY-UHFFFAOYSA-N
XLogP7.25
TPSA134.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.59
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[1-[4-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (CID 177154838) is 4-[4-[6-[1-[4-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is CN(C)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-(dimethylcarbamoyl)-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is LKMFZUAWRMGSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22F6N8O3/c1-46(2)31(49)21-7-5-19(13-25(21)33(35,36)37)47-15-29(42-44-47)17-3-9-27-23(11-17)24-12-18(4-10-28(24)41-27)30-16-48(45-43-30)20-6-8-22(32(50)51)26(14-20)34(38,39)40/h3-16,41H,1-2H3,(H,50,51).
What are the key properties of 4-[4-[6-[1-[4-(dimethylcarbamoyl)-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
4-[4-[6-[1-[4-(dimethylcarbamoyl)-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 704.59 g/mol, XLogP of 7.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[1-[4-(dimethylcarbamoyl)-3-(trifluoromethyl)phenyl]triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 177154838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).