[1-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone

C23H13ClF3N5O2 — CID 67244842

IUPAC[1-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone
SMILESO=C(c1noc(-c2ccncn2)n1)c1c(C(F)(F)F)n(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C23H13ClF3N5O2/c24-14-7-5-13(6-8-14)11-32-17-4-2-1-3-15(17)18(20(32)23(25,26)27)19(33)21-30-22(34-31-21)16-9-10-28-12-29-16/h1-10,12H,11H2
InChIKeyYSEMMAVKAAYJGH-UHFFFAOYSA-N
MW483.84 g/mol
LogP5.43
Rot. Bonds5

About [1-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone

[1-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone (PubChem CID 67244842) has the molecular formula C23H13ClF3N5O2 and a molecular weight of 483.84 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone
PubChem CID67244842
Molecular FormulaC23H13ClF3N5O2
Molecular Weight483.84 g/mol
Exact Mass483.07
IUPAC Name[1-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone
SMILESO=C(c1noc(-c2ccncn2)n1)c1c(C(F)(F)F)n(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C23H13ClF3N5O2/c24-14-7-5-13(6-8-14)11-32-17-4-2-1-3-15(17)18(20(32)23(25,26)27)19(33)21-30-22(34-31-21)16-9-10-28-12-29-16/h1-10,12H,11H2
InChIKeyYSEMMAVKAAYJGH-UHFFFAOYSA-N
XLogP5.43
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.84
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone?
The IUPAC name of [1-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone (CID 67244842) is [1-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone is O=C(c1noc(-c2ccncn2)n1)c1c(C(F)(F)F)n(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone?
The InChIKey is YSEMMAVKAAYJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF3N5O2/c24-14-7-5-13(6-8-14)11-32-17-4-2-1-3-15(17)18(20(32)23(25,26)27)19(33)21-30-22(34-31-21)16-9-10-28-12-29-16/h1-10,12H,11H2.
What are the key properties of [1-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone?
[1-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone has a molecular weight of 483.84 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone is sourced from PubChem (CID 67244842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).