4-[4-[4-(butylcarbamoyl)-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid

C30H22F6N8O5 — CID 155436459

IUPAC4-[4-[4-(butylcarbamoyl)-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESCCCCNC(=O)c1cc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C30H22F6N8O5/c1-2-3-8-37-26(45)15-9-22(24-13-43(41-39-24)16-4-6-18(27(46)47)20(11-16)29(31,32)33)38-23(10-15)25-14-44(42-40-25)17-5-7-19(28(48)49)21(12-17)30(34,35)36/h4-7,9-14H,2-3,8H2,1H3,(H,37,45)(H,46,47)(H,48,49)
InChIKeyGMHZMTAZPCPUIJ-UHFFFAOYSA-N
MW688.55 g/mol
LogP5.54
Rot. Bonds10

About 4-[4-[4-(butylcarbamoyl)-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid

4-[4-[4-(butylcarbamoyl)-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 155436459) has the molecular formula C30H22F6N8O5 and a molecular weight of 688.55 g/mol. Its IUPAC name is 4-[4-[4-(butylcarbamoyl)-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[4-[4-(butylcarbamoyl)-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID155436459
Molecular FormulaC30H22F6N8O5
Molecular Weight688.55 g/mol
Exact Mass688.16
IUPAC Name4-[4-[4-(butylcarbamoyl)-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESCCCCNC(=O)c1cc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C30H22F6N8O5/c1-2-3-8-37-26(45)15-9-22(24-13-43(41-39-24)16-4-6-18(27(46)47)20(11-16)29(31,32)33)38-23(10-15)25-14-44(42-40-25)17-5-7-19(28(48)49)21(12-17)30(34,35)36/h4-7,9-14H,2-3,8H2,1H3,(H,37,45)(H,46,47)(H,48,49)
InChIKeyGMHZMTAZPCPUIJ-UHFFFAOYSA-N
XLogP5.54
TPSA178.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.55
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305819
2-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305917
3-(4-Acetamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585400
3-[4-(Piperidine-4-carbonylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585437
3-[4-(3-Aminopropylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585567
2-[1-[1-(2-Phenylacetyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid
CID 122191475
3-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 117679755
5-[[2-Fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylic acid
CID 118393231
5''-(2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamido)-6''-phenyl-[2,3''-bipyridine]-5-carboxylic acid
CID 118411513
2-[1-[1-(3-Phenylpropanoyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid
CID 122191476
3-[4-(3-Aminopropylcarbamoyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
CID 156021006
4-[4-[3-(Cyclohexylmethylamino)phenyl]triazol-1-yl]benzoic acid
CID 155526948

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(butylcarbamoyl)-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[4-[4-(butylcarbamoyl)-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (CID 155436459) is 4-[4-[4-(butylcarbamoyl)-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[4-[4-(butylcarbamoyl)-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[4-[4-(butylcarbamoyl)-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is CCCCNC(=O)c1cc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)c1.
What is the InChIKey of 4-[4-[4-(butylcarbamoyl)-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is GMHZMTAZPCPUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F6N8O5/c1-2-3-8-37-26(45)15-9-22(24-13-43(41-39-24)16-4-6-18(27(46)47)20(11-16)29(31,32)33)38-23(10-15)25-14-44(42-40-25)17-5-7-19(28(48)49)21(12-17)30(34,35)36/h4-7,9-14H,2-3,8H2,1H3,(H,37,45)(H,46,47)(H,48,49).
What are the key properties of 4-[4-[4-(butylcarbamoyl)-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
4-[4-[4-(butylcarbamoyl)-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 688.55 g/mol, XLogP of 5.54, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(butylcarbamoyl)-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155436459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).