[1-(2-methoxyethyl)-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone

C38H33F6N7O5 — CID 155591485

IUPAC[1-(2-methoxyethyl)-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone
SMILESCOCCn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
InChIInChI=1S/C38H33F6N7O5/c1-53-17-16-51-31-19-29(55-33-21-45-30(20-46-33)35-47-34(48-56-35)25-4-7-27(8-5-25)38(42,43)44)11-6-26(31)18-32(51)36(52)50-14-12-49(13-15-50)22-24-2-9-28(10-3-24)54-23-37(39,40)41/h2-11,18-21H,12-17,22-23H2,1H3
InChIKeyZWVQSYNCQPUXLL-UHFFFAOYSA-N
MW781.71 g/mol
LogP7.50
Rot. Bonds12

About [1-(2-methoxyethyl)-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone

[1-(2-methoxyethyl)-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 155591485) has the molecular formula C38H33F6N7O5 and a molecular weight of 781.71 g/mol. Its IUPAC name is [1-(2-methoxyethyl)-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-methoxyethyl)-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID155591485
Molecular FormulaC38H33F6N7O5
Molecular Weight781.71 g/mol
Exact Mass781.24
IUPAC Name[1-(2-methoxyethyl)-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone
SMILESCOCCn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
InChIInChI=1S/C38H33F6N7O5/c1-53-17-16-51-31-19-29(55-33-21-45-30(20-46-33)35-47-34(48-56-35)25-4-7-27(8-5-25)38(42,43)44)11-6-26(31)18-32(51)36(52)50-14-12-49(13-15-50)22-24-2-9-28(10-3-24)54-23-37(39,40)41/h2-11,18-21H,12-17,22-23H2,1H3
InChIKeyZWVQSYNCQPUXLL-UHFFFAOYSA-N
XLogP7.50
TPSA120.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.71
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [1-(2-methoxyethyl)-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethyl)-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(2-methoxyethyl)-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone (CID 155591485) is [1-(2-methoxyethyl)-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2-methoxyethyl)-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(2-methoxyethyl)-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone is COCCn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21.
What is the InChIKey of [1-(2-methoxyethyl)-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is ZWVQSYNCQPUXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F6N7O5/c1-53-17-16-51-31-19-29(55-33-21-45-30(20-46-33)35-47-34(48-56-35)25-4-7-27(8-5-25)38(42,43)44)11-6-26(31)18-32(51)36(52)50-14-12-49(13-15-50)22-24-2-9-28(10-3-24)54-23-37(39,40)41/h2-11,18-21H,12-17,22-23H2,1H3.
What are the key properties of [1-(2-methoxyethyl)-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone?
[1-(2-methoxyethyl)-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 781.71 g/mol, XLogP of 7.50, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethyl)-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 155591485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).