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

C23H12Cl2F3N5O3 — CID 67244949

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

[1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone (PubChem CID 67244949) has the molecular formula C23H12Cl2F3N5O3 and a molecular weight of 534.28 g/mol. Its IUPAC name is [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone.

Molecular Properties

• Compound Name: [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone
• PubChem CID: 67244949
• Molecular Formula: C23H12Cl2F3N5O3
• Molecular Weight: 534.28 g/mol
• Exact Mass: 533.03
• IUPAC Name: [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone
• SMILES: O=C(c1noc(-c2ccncn2)n1)c1c(C(F)(F)F)n(Cc2ccc(Cl)cc2Cl)c2ccc(O)cc12
• InChI: InChI=1S/C23H12Cl2F3N5O3/c24-12-2-1-11(15(25)7-12)9-33-17-4-3-13(34)8-14(17)18(20(33)23(26,27)28)19(35)21-31-22(36-32-21)16-5-6-29-10-30-16/h1-8,10,34H,9H2
• InChIKey: RJHYDKQXQWJDTM-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 106.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.28
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone?

The IUPAC name of [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone (CID 67244949) is [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone.

What is the SMILES notation for [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone?

The canonical SMILES for [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-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)cc2Cl)c2ccc(O)cc12.

What is the InChIKey of [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone?

The InChIKey is RJHYDKQXQWJDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl2F3N5O3/c24-12-2-1-11(15(25)7-12)9-33-17-4-3-13(34)8-14(17)18(20(33)23(26,27)28)19(35)21-31-22(36-32-21)16-5-6-29-10-30-16/h1-8,10,34H,9H2.

What are the key properties of [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone?

[1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone has a molecular weight of 534.28 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone is sourced from PubChem (CID 67244949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).