1-[5-[[5-(4-fluorophenyl)-3-methyltriazol-4-yl]methoxy]pyrazin-2-yl]-2-(oxan-4-yl)ethanone

C21H22FN5O3 — CID 160899615

IUPAC1-[5-[[5-(4-fluorophenyl)-3-methyltriazol-4-yl]methoxy]pyrazin-2-yl]-2-(oxan-4-yl)ethanone
SMILESCn1nnc(-c2ccc(F)cc2)c1COc1cnc(C(=O)CC2CCOCC2)cn1
InChIInChI=1S/C21H22FN5O3/c1-27-18(21(25-26-27)15-2-4-16(22)5-3-15)13-30-20-12-23-17(11-24-20)19(28)10-14-6-8-29-9-7-14/h2-5,11-12,14H,6-10,13H2,1H3
InChIKeySPIDQZHCJSPAAX-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.99
Rot. Bonds7

About 1-[5-[[5-(4-fluorophenyl)-3-methyltriazol-4-yl]methoxy]pyrazin-2-yl]-2-(oxan-4-yl)ethanone

1-[5-[[5-(4-fluorophenyl)-3-methyltriazol-4-yl]methoxy]pyrazin-2-yl]-2-(oxan-4-yl)ethanone (PubChem CID 160899615) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 1-[5-[[5-(4-fluorophenyl)-3-methyltriazol-4-yl]methoxy]pyrazin-2-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[5-[[5-(4-fluorophenyl)-3-methyltriazol-4-yl]methoxy]pyrazin-2-yl]-2-(oxan-4-yl)ethanone
PubChem CID160899615
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name1-[5-[[5-(4-fluorophenyl)-3-methyltriazol-4-yl]methoxy]pyrazin-2-yl]-2-(oxan-4-yl)ethanone
SMILESCn1nnc(-c2ccc(F)cc2)c1COc1cnc(C(=O)CC2CCOCC2)cn1
InChIInChI=1S/C21H22FN5O3/c1-27-18(21(25-26-27)15-2-4-16(22)5-3-15)13-30-20-12-23-17(11-24-20)19(28)10-14-6-8-29-9-7-14/h2-5,11-12,14H,6-10,13H2,1H3
InChIKeySPIDQZHCJSPAAX-UHFFFAOYSA-N
XLogP2.99
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-(4-fluorophenyl)-3-methyltriazol-4-yl]methoxy]pyrazin-2-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[5-[[5-(4-fluorophenyl)-3-methyltriazol-4-yl]methoxy]pyrazin-2-yl]-2-(oxan-4-yl)ethanone (CID 160899615) is 1-[5-[[5-(4-fluorophenyl)-3-methyltriazol-4-yl]methoxy]pyrazin-2-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[5-[[5-(4-fluorophenyl)-3-methyltriazol-4-yl]methoxy]pyrazin-2-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[5-[[5-(4-fluorophenyl)-3-methyltriazol-4-yl]methoxy]pyrazin-2-yl]-2-(oxan-4-yl)ethanone is Cn1nnc(-c2ccc(F)cc2)c1COc1cnc(C(=O)CC2CCOCC2)cn1.
What is the InChIKey of 1-[5-[[5-(4-fluorophenyl)-3-methyltriazol-4-yl]methoxy]pyrazin-2-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is SPIDQZHCJSPAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-27-18(21(25-26-27)15-2-4-16(22)5-3-15)13-30-20-12-23-17(11-24-20)19(28)10-14-6-8-29-9-7-14/h2-5,11-12,14H,6-10,13H2,1H3.
What are the key properties of 1-[5-[[5-(4-fluorophenyl)-3-methyltriazol-4-yl]methoxy]pyrazin-2-yl]-2-(oxan-4-yl)ethanone?
1-[5-[[5-(4-fluorophenyl)-3-methyltriazol-4-yl]methoxy]pyrazin-2-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 411.44 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-(4-fluorophenyl)-3-methyltriazol-4-yl]methoxy]pyrazin-2-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 160899615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).