5-[4-[8-[4-chloro-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole

C24H20ClF3N4O2 — CID 50899038

IUPAC5-[4-[8-[4-chloro-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole
SMILESCOc1cc(-c2nnc3n2CCCC3c2ccc(Cl)cc2C(F)(F)F)ccc1-c1cnc(C)o1
InChIInChI=1S/C24H20ClF3N4O2/c1-13-29-12-21(34-13)18-7-5-14(10-20(18)33-2)22-30-31-23-17(4-3-9-32(22)23)16-8-6-15(25)11-19(16)24(26,27)28/h5-8,10-12,17H,3-4,9H2,1-2H3
InChIKeyAFBKWRWMZOOOIR-UHFFFAOYSA-N
MW488.90 g/mol
LogP6.52
Rot. Bonds4

About 5-[4-[8-[4-chloro-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole

5-[4-[8-[4-chloro-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole (PubChem CID 50899038) has the molecular formula C24H20ClF3N4O2 and a molecular weight of 488.90 g/mol. Its IUPAC name is 5-[4-[8-[4-chloro-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole.

Molecular Properties

Compound Name5-[4-[8-[4-chloro-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole
PubChem CID50899038
Molecular FormulaC24H20ClF3N4O2
Molecular Weight488.90 g/mol
Exact Mass488.12
IUPAC Name5-[4-[8-[4-chloro-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole
SMILESCOc1cc(-c2nnc3n2CCCC3c2ccc(Cl)cc2C(F)(F)F)ccc1-c1cnc(C)o1
InChIInChI=1S/C24H20ClF3N4O2/c1-13-29-12-21(34-13)18-7-5-14(10-20(18)33-2)22-30-31-23-17(4-3-9-32(22)23)16-8-6-15(25)11-19(16)24(26,27)28/h5-8,10-12,17H,3-4,9H2,1-2H3
InChIKeyAFBKWRWMZOOOIR-UHFFFAOYSA-N
XLogP6.52
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.90
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[4-[8-[4-chloro-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[8-[4-chloro-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole?
The IUPAC name of 5-[4-[8-[4-chloro-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole (CID 50899038) is 5-[4-[8-[4-chloro-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole.
What is the SMILES notation for 5-[4-[8-[4-chloro-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole?
The canonical SMILES for 5-[4-[8-[4-chloro-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole is COc1cc(-c2nnc3n2CCCC3c2ccc(Cl)cc2C(F)(F)F)ccc1-c1cnc(C)o1.
What is the InChIKey of 5-[4-[8-[4-chloro-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole?
The InChIKey is AFBKWRWMZOOOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O2/c1-13-29-12-21(34-13)18-7-5-14(10-20(18)33-2)22-30-31-23-17(4-3-9-32(22)23)16-8-6-15(25)11-19(16)24(26,27)28/h5-8,10-12,17H,3-4,9H2,1-2H3.
What are the key properties of 5-[4-[8-[4-chloro-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole?
5-[4-[8-[4-chloro-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole has a molecular weight of 488.90 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[8-[4-chloro-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole is sourced from PubChem (CID 50899038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).