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

C26H17Cl2F3N4O3 — CID 67243709

IUPAC[1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone
SMILESCCOc1ccc2c(c1)c(C(=O)c1ncc(-c3ccncn3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H17Cl2F3N4O3/c1-2-37-16-5-6-20-17(10-16)22(23(36)25-33-11-21(38-25)19-7-8-32-13-34-19)24(26(29,30)31)35(20)12-14-3-4-15(27)9-18(14)28/h3-11,13H,2,12H2,1H3
InChIKeyBUEVHBXFVYDQIT-UHFFFAOYSA-N
MW561.35 g/mol
LogP7.09
Rot. Bonds7

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

[1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone (PubChem CID 67243709) has the molecular formula C26H17Cl2F3N4O3 and a molecular weight of 561.35 g/mol. Its IUPAC name is [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone.

Molecular Properties

Compound Name[1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone
PubChem CID67243709
Molecular FormulaC26H17Cl2F3N4O3
Molecular Weight561.35 g/mol
Exact Mass560.06
IUPAC Name[1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone
SMILESCCOc1ccc2c(c1)c(C(=O)c1ncc(-c3ccncn3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H17Cl2F3N4O3/c1-2-37-16-5-6-20-17(10-16)22(23(36)25-33-11-21(38-25)19-7-8-32-13-34-19)24(26(29,30)31)35(20)12-14-3-4-15(27)9-18(14)28/h3-11,13H,2,12H2,1H3
InChIKeyBUEVHBXFVYDQIT-UHFFFAOYSA-N
XLogP7.09
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.35
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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CID 118324811
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CID 118324841
CID 118324841
CID 118324843
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Frequently Asked Questions

What is the IUPAC name of [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone?
The IUPAC name of [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone (CID 67243709) is [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone.
What is the SMILES notation for [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone?
The canonical SMILES for [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone is CCOc1ccc2c(c1)c(C(=O)c1ncc(-c3ccncn3)o1)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]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone?
The InChIKey is BUEVHBXFVYDQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2F3N4O3/c1-2-37-16-5-6-20-17(10-16)22(23(36)25-33-11-21(38-25)19-7-8-32-13-34-19)24(26(29,30)31)35(20)12-14-3-4-15(27)9-18(14)28/h3-11,13H,2,12H2,1H3.
What are the key properties of [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone?
[1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone has a molecular weight of 561.35 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone is sourced from PubChem (CID 67243709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).