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

C25H14Cl2F3N3O3 — CID 67245902

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

[1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-3-yl-1,3-oxazol-2-yl)methanone (PubChem CID 67245902) has the molecular formula C25H14Cl2F3N3O3 and a molecular weight of 532.31 g/mol. Its IUPAC name is [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-3-yl-1,3-oxazol-2-yl)methanone.

Molecular Properties

• Compound Name: [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-3-yl-1,3-oxazol-2-yl)methanone
• PubChem CID: 67245902
• Molecular Formula: C25H14Cl2F3N3O3
• Molecular Weight: 532.31 g/mol
• Exact Mass: 531.04
• IUPAC Name: [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-3-yl-1,3-oxazol-2-yl)methanone
• SMILES: O=C(c1ncc(-c2cccnc2)o1)c1c(C(F)(F)F)n(Cc2ccc(Cl)cc2Cl)c2ccc(O)cc12
• InChI: InChI=1S/C25H14Cl2F3N3O3/c26-15-4-3-14(18(27)8-15)12-33-19-6-5-16(34)9-17(19)21(23(33)25(28,29)30)22(35)24-32-11-20(36-24)13-2-1-7-31-10-13/h1-11,34H,12H2
• InChIKey: YHPOUBBDGUVNGA-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 81.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.31
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-3-yl-1,3-oxazol-2-yl)methanone (CID 67245902) is [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-3-yl-1,3-oxazol-2-yl)methanone.

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

The canonical SMILES for [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-3-yl-1,3-oxazol-2-yl)methanone is O=C(c1ncc(-c2cccnc2)o1)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-pyridin-3-yl-1,3-oxazol-2-yl)methanone?

The InChIKey is YHPOUBBDGUVNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl2F3N3O3/c26-15-4-3-14(18(27)8-15)12-33-19-6-5-16(34)9-17(19)21(23(33)25(28,29)30)22(35)24-32-11-20(36-24)13-2-1-7-31-10-13/h1-11,34H,12H2.

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

[1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-3-yl-1,3-oxazol-2-yl)methanone has a molecular weight of 532.31 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-pyridin-3-yl-1,3-oxazol-2-yl)methanone is sourced from PubChem (CID 67245902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).