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

C25H16Cl2F3N5O3 — CID 67243819

IUPAC[1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone
SMILESCCOc1ccc2c(c1)c(C(=O)c1nc(-c3ccncn3)no1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H16Cl2F3N5O3/c1-2-37-15-5-6-19-16(10-15)20(21(36)24-33-23(34-38-24)18-7-8-31-12-32-18)22(25(28,29)30)35(19)11-13-3-4-14(26)9-17(13)27/h3-10,12H,2,11H2,1H3
InChIKeyDAMWEQBHMXTFJQ-UHFFFAOYSA-N
MW562.34 g/mol
LogP6.48
Rot. Bonds7

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

[1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone (PubChem CID 67243819) has the molecular formula C25H16Cl2F3N5O3 and a molecular weight of 562.34 g/mol. Its IUPAC name is [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone.

Molecular Properties

Compound Name[1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone
PubChem CID67243819
Molecular FormulaC25H16Cl2F3N5O3
Molecular Weight562.34 g/mol
Exact Mass561.06
IUPAC Name[1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone
SMILESCCOc1ccc2c(c1)c(C(=O)c1nc(-c3ccncn3)no1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H16Cl2F3N5O3/c1-2-37-15-5-6-19-16(10-15)20(21(36)24-33-23(34-38-24)18-7-8-31-12-32-18)22(25(28,29)30)35(19)11-13-3-4-14(26)9-17(13)27/h3-10,12H,2,11H2,1H3
InChIKeyDAMWEQBHMXTFJQ-UHFFFAOYSA-N
XLogP6.48
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.34
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[(4-Chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanone
CID 44589229
(2S,4R)-1-{2-[3-Acetyl-5-(pyrimidin-2-ylmethoxy)-indol-1-yl]-acetyl}-4-fluoro-pyrrolidine-2-carboxylic acid 3-chloro-2-fluoro-benzylamide
CID 68283995
(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 71009321
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-2-yloxy)-1H-indol-1-yl)acetyl)-N-(2''-chloro-2-fluorobiphenyl-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118324767
(2S,4R)-1-(2-(3-acetyl-5-(5-fluoropyrimidin-2-yloxy)-1H-indol-1-yl)acetyl)-N-(2''-chloro-2-fluorobiphenyl-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118324786
(2S,4R)-1-(2-(3-acetyl-5-(2-cyanopyrimidin-5-yloxy)-1H-indol-1-yl)acetyl)-N-(2''-chloro-2-fluorobiphenyl-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118324811
(2S,4R)-1-(2-(3-acetyl-5-(5-methylpyrimidin-2-yloxy)-1H-indol-1-yl)acetyl)-N-(2''-chloro-2-fluorobiphenyl-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118324841
(2S,4R)-1-(2-(3-acetyl-5-(2-chloropyrimidin-5-yloxy)-1H-indol-1-yl)acetyl)-N-(2''-chloro-2-fluorobiphenyl-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118324843
(2S,4R)-1-(2-(3-acetyl-5-(5-(trifluoromethyl)pyrimidin-2-yloxy)-1H-indol-1-yl)acetyl)-N-(2''-chloro-2-fluorobiphenyl-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118324898
(2S,4R)-1-[2-[3-acetyl-5-(5-chloropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 137488253
(5-Methoxy-1-methylindol-3-yl)-[3-(5-methoxy-1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]methanone
CID 155810936
US11596639, Example 395
CID 141720760

Frequently Asked Questions

What is the IUPAC name of [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone?
The IUPAC name of [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone (CID 67243819) is [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone.
What is the SMILES notation for [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone?
The canonical SMILES for [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone is CCOc1ccc2c(c1)c(C(=O)c1nc(-c3ccncn3)no1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1Cl.
What is the InChIKey of [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone?
The InChIKey is DAMWEQBHMXTFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2F3N5O3/c1-2-37-15-5-6-19-16(10-15)20(21(36)24-33-23(34-38-24)18-7-8-31-12-32-18)22(25(28,29)30)35(19)11-13-3-4-14(26)9-17(13)27/h3-10,12H,2,11H2,1H3.
What are the key properties of [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone?
[1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone has a molecular weight of 562.34 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone is sourced from PubChem (CID 67243819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).