5-fluoro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazole

C18H16F4N4O2 — CID 121331011

IUPAC5-fluoro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazole
SMILESCC1CNCCN1c1nc2c(OC(F)(F)F)c(F)cc(-c3ccccn3)c2o1
InChIInChI=1S/C18H16F4N4O2/c1-10-9-23-6-7-26(10)17-25-14-15(27-17)11(13-4-2-3-5-24-13)8-12(19)16(14)28-18(20,21)22/h2-5,8,10,23H,6-7,9H2,1H3
InChIKeyAAEGVUORBLGENG-UHFFFAOYSA-N
MW396.34 g/mol
LogP3.73
Rot. Bonds3

About 5-fluoro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazole

5-fluoro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazole (PubChem CID 121331011) has the molecular formula C18H16F4N4O2 and a molecular weight of 396.34 g/mol. Its IUPAC name is 5-fluoro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazole.

Molecular Properties

Compound Name5-fluoro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazole
PubChem CID121331011
Molecular FormulaC18H16F4N4O2
Molecular Weight396.34 g/mol
Exact Mass396.12
IUPAC Name5-fluoro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazole
SMILESCC1CNCCN1c1nc2c(OC(F)(F)F)c(F)cc(-c3ccccn3)c2o1
InChIInChI=1S/C18H16F4N4O2/c1-10-9-23-6-7-26(10)17-25-14-15(27-17)11(13-4-2-3-5-24-13)8-12(19)16(14)28-18(20,21)22/h2-5,8,10,23H,6-7,9H2,1H3
InChIKeyAAEGVUORBLGENG-UHFFFAOYSA-N
XLogP3.73
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazole?
The IUPAC name of 5-fluoro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazole (CID 121331011) is 5-fluoro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazole.
What is the SMILES notation for 5-fluoro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazole?
The canonical SMILES for 5-fluoro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazole is CC1CNCCN1c1nc2c(OC(F)(F)F)c(F)cc(-c3ccccn3)c2o1.
What is the InChIKey of 5-fluoro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazole?
The InChIKey is AAEGVUORBLGENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N4O2/c1-10-9-23-6-7-26(10)17-25-14-15(27-17)11(13-4-2-3-5-24-13)8-12(19)16(14)28-18(20,21)22/h2-5,8,10,23H,6-7,9H2,1H3.
What are the key properties of 5-fluoro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazole?
5-fluoro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazole has a molecular weight of 396.34 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazole is sourced from PubChem (CID 121331011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).