3-bromo-6-[2-cyclopentyl-5-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridine

C20H17BrF4N4 — CID 155966225

IUPAC3-bromo-6-[2-cyclopentyl-5-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridine
SMILESFc1cccc(Cc2nc(-c3ccc(Br)c(C(F)(F)F)n3)n(C3CCCC3)n2)c1
InChIInChI=1S/C20H17BrF4N4/c21-15-8-9-16(26-18(15)20(23,24)25)19-27-17(11-12-4-3-5-13(22)10-12)28-29(19)14-6-1-2-7-14/h3-5,8-10,14H,1-2,6-7,11H2
InChIKeyWEYUZNYBSQURQE-UHFFFAOYSA-N
MW469.28 g/mol
LogP5.97
Rot. Bonds4

About 3-bromo-6-[2-cyclopentyl-5-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridine

3-bromo-6-[2-cyclopentyl-5-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridine (PubChem CID 155966225) has the molecular formula C20H17BrF4N4 and a molecular weight of 469.28 g/mol. Its IUPAC name is 3-bromo-6-[2-cyclopentyl-5-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-bromo-6-[2-cyclopentyl-5-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridine
PubChem CID155966225
Molecular FormulaC20H17BrF4N4
Molecular Weight469.28 g/mol
Exact Mass468.06
IUPAC Name3-bromo-6-[2-cyclopentyl-5-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridine
SMILESFc1cccc(Cc2nc(-c3ccc(Br)c(C(F)(F)F)n3)n(C3CCCC3)n2)c1
InChIInChI=1S/C20H17BrF4N4/c21-15-8-9-16(26-18(15)20(23,24)25)19-27-17(11-12-4-3-5-13(22)10-12)28-29(19)14-6-1-2-7-14/h3-5,8-10,14H,1-2,6-7,11H2
InChIKeyWEYUZNYBSQURQE-UHFFFAOYSA-N
XLogP5.97
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.28
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 117154818
7-bromo-2-[(3-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 117134987
5-bromo-2-[(3-fluorophenyl)methyl]-N,6-dimethylpyrimidin-4-amine
CID 66306858
1-cyclohexyl-N-[(3-fluorophenyl)methyl]-4-methylimidazol-2-amine
CID 106560930
3-[(3-fluorophenyl)methyl]-5-(1-piperidin-3-ylpyrazol-3-yl)-1,2,4-oxadiazole
CID 120893864
3-cyclopropyl-1-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 167997139
3-(1-cyclopentylbenzotriazol-5-yl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 53095374
3-[[1-cyclopentyl-5-[3-(oxan-3-yl)phenyl]-1,2,4-triazol-3-yl]methyl]pyridine
CID 155966580
N-cyclopentyl-1-[(3-fluorophenyl)methyl]-4-methylimidazol-2-amine
CID 106560946
2-[(3-fluorophenyl)methyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 62190601
7-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 117156872
1-cyclopentyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52520611

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[2-cyclopentyl-5-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 3-bromo-6-[2-cyclopentyl-5-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridine (CID 155966225) is 3-bromo-6-[2-cyclopentyl-5-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-bromo-6-[2-cyclopentyl-5-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 3-bromo-6-[2-cyclopentyl-5-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridine is Fc1cccc(Cc2nc(-c3ccc(Br)c(C(F)(F)F)n3)n(C3CCCC3)n2)c1.
What is the InChIKey of 3-bromo-6-[2-cyclopentyl-5-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridine?
The InChIKey is WEYUZNYBSQURQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF4N4/c21-15-8-9-16(26-18(15)20(23,24)25)19-27-17(11-12-4-3-5-13(22)10-12)28-29(19)14-6-1-2-7-14/h3-5,8-10,14H,1-2,6-7,11H2.
What are the key properties of 3-bromo-6-[2-cyclopentyl-5-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridine?
3-bromo-6-[2-cyclopentyl-5-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridine has a molecular weight of 469.28 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[2-cyclopentyl-5-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 155966225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).