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

C25H15Cl2F3N4O2 — CID 67243380

IUPAC[1-[(2,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone
SMILESCc1ccc2c(c1)c(C(=O)c1cnc(-c3ccncn3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H15Cl2F3N4O2/c1-13-2-5-19-16(8-13)21(22(35)20-10-32-24(36-20)18-6-7-31-12-33-18)23(25(28,29)30)34(19)11-14-3-4-15(26)9-17(14)27/h2-10,12H,11H2,1H3
InChIKeyJUCRBYNLXFXIQN-UHFFFAOYSA-N
MW531.32 g/mol
LogP7.00
Rot. Bonds5

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

[1-[(2,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone (PubChem CID 67243380) has the molecular formula C25H15Cl2F3N4O2 and a molecular weight of 531.32 g/mol. Its IUPAC name is [1-[(2,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[1-[(2,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone
PubChem CID67243380
Molecular FormulaC25H15Cl2F3N4O2
Molecular Weight531.32 g/mol
Exact Mass530.05
IUPAC Name[1-[(2,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone
SMILESCc1ccc2c(c1)c(C(=O)c1cnc(-c3ccncn3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H15Cl2F3N4O2/c1-13-2-5-19-16(8-13)21(22(35)20-10-32-24(36-20)18-6-7-31-12-33-18)23(25(28,29)30)34(19)11-14-3-4-15(26)9-17(14)27/h2-10,12H,11H2,1H3
InChIKeyJUCRBYNLXFXIQN-UHFFFAOYSA-N
XLogP7.00
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.32
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(2,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [1-[(2,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone (CID 67243380) is [1-[(2,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [1-[(2,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [1-[(2,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone is Cc1ccc2c(c1)c(C(=O)c1cnc(-c3ccncn3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1Cl.
What is the InChIKey of [1-[(2,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone?
The InChIKey is JUCRBYNLXFXIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl2F3N4O2/c1-13-2-5-19-16(8-13)21(22(35)20-10-32-24(36-20)18-6-7-31-12-33-18)23(25(28,29)30)34(19)11-14-3-4-15(26)9-17(14)27/h2-10,12H,11H2,1H3.
What are the key properties of [1-[(2,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone?
[1-[(2,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone has a molecular weight of 531.32 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 67243380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).