6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]hexanoic acid

C25H22F3N3O2 — CID 70688067

IUPAC6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]hexanoic acid
SMILESO=C(O)CCCCCc1ccn2nc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)21-16-19(11-12-20(21)18-8-4-2-5-9-18)24-29-22-15-17(13-14-31(22)30-24)7-3-1-6-10-23(32)33/h2,4-5,8-9,11-16H,1,3,6-7,10H2,(H,32,33)
InChIKeyBKTPFRJQIFQRSG-UHFFFAOYSA-N
MW453.46 g/mol
LogP6.27
Rot. Bonds8

About 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]hexanoic acid

6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]hexanoic acid (PubChem CID 70688067) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]hexanoic acid
PubChem CID70688067
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]hexanoic acid
SMILESO=C(O)CCCCCc1ccn2nc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)21-16-19(11-12-20(21)18-8-4-2-5-9-18)24-29-22-15-17(13-14-31(22)30-24)7-3-1-6-10-23(32)33/h2,4-5,8-9,11-16H,1,3,6-7,10H2,(H,32,33)
InChIKeyBKTPFRJQIFQRSG-UHFFFAOYSA-N
XLogP6.27
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propylamino]acetic acid
CID 70694325
3-[6-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 11179414
1-[4-phenyl-3-(trifluoromethyl)phenyl]ethanone
CID 118411799
10-naphthalen-2-yldecanoic acid
CID 21478009
15-phenylpentadecanoic acid
CID 2737151
3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methylamino]propanoic acid
CID 59773052
2-[4-phenyl-3-(trifluoromethyl)phenyl]acetate
CID 152563260
1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-4-carboxylic acid
CID 70685939
7-(4-phenylquinolin-2-yl)heptanoic acid
CID 10065423
7-[3-(hydroxymethyl)phenyl]heptanoic acid
CID 174451541
5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
CID 141027256
2-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid
CID 117130740

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]hexanoic acid?
The IUPAC name of 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]hexanoic acid (CID 70688067) is 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]hexanoic acid?
The canonical SMILES for 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]hexanoic acid is O=C(O)CCCCCc1ccn2nc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1.
What is the InChIKey of 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]hexanoic acid?
The InChIKey is BKTPFRJQIFQRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c26-25(27,28)21-16-19(11-12-20(21)18-8-4-2-5-9-18)24-29-22-15-17(13-14-31(22)30-24)7-3-1-6-10-23(32)33/h2,4-5,8-9,11-16H,1,3,6-7,10H2,(H,32,33).
What are the key properties of 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]hexanoic acid?
6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]hexanoic acid has a molecular weight of 453.46 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]hexanoic acid is sourced from PubChem (CID 70688067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).