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

C25H17ClF3N5O3 — CID 67243494

IUPAC[1-[(4-chlorophenyl)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)cc1
InChIInChI=1S/C25H17ClF3N5O3/c1-2-36-16-7-8-19-17(11-16)20(21(35)24-32-23(33-37-24)18-9-10-30-13-31-18)22(25(27,28)29)34(19)12-14-3-5-15(26)6-4-14/h3-11,13H,2,12H2,1H3
InChIKeyQFGQPUBTXSGMJL-UHFFFAOYSA-N
MW527.89 g/mol
LogP5.83
Rot. Bonds7

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

[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone (PubChem CID 67243494) has the molecular formula C25H17ClF3N5O3 and a molecular weight of 527.89 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone
PubChem CID67243494
Molecular FormulaC25H17ClF3N5O3
Molecular Weight527.89 g/mol
Exact Mass527.10
IUPAC Name[1-[(4-chlorophenyl)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)cc1
InChIInChI=1S/C25H17ClF3N5O3/c1-2-36-16-7-8-19-17(11-16)20(21(35)24-32-23(33-37-24)18-9-10-30-13-31-18)22(25(27,28)29)34(19)12-14-3-5-15(26)6-4-14/h3-11,13H,2,12H2,1H3
InChIKeyQFGQPUBTXSGMJL-UHFFFAOYSA-N
XLogP5.83
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.89
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone?
The IUPAC name of [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone (CID 67243494) is [1-[(4-chlorophenyl)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-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone?
The canonical SMILES for [1-[(4-chlorophenyl)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)cc1.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone?
The InChIKey is QFGQPUBTXSGMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N5O3/c1-2-36-16-7-8-19-17(11-16)20(21(35)24-32-23(33-37-24)18-9-10-30-13-31-18)22(25(27,28)29)34(19)12-14-3-5-15(26)6-4-14/h3-11,13H,2,12H2,1H3.
What are the key properties of [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone?
[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone has a molecular weight of 527.89 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone is sourced from PubChem (CID 67243494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).