5-chloro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-6-(trifluoromethyl)-1,3-benzoxazole

C18H16ClF3N4O — CID 121331223

IUPAC5-chloro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-6-(trifluoromethyl)-1,3-benzoxazole
SMILESCC1CNCCN1c1nc2cc(Cl)c(C(F)(F)F)c(-c3ccccn3)c2o1
InChIInChI=1S/C18H16ClF3N4O/c1-10-9-23-6-7-26(10)17-25-13-8-11(19)15(18(20,21)22)14(16(13)27-17)12-4-2-3-5-24-12/h2-5,8,10,23H,6-7,9H2,1H3
InChIKeyLHZNKEQBMZLKCI-UHFFFAOYSA-N
MW396.80 g/mol
LogP4.36
Rot. Bonds2

About 5-chloro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-6-(trifluoromethyl)-1,3-benzoxazole

5-chloro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-6-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 121331223) has the molecular formula C18H16ClF3N4O and a molecular weight of 396.80 g/mol. Its IUPAC name is 5-chloro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-6-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-6-(trifluoromethyl)-1,3-benzoxazole
PubChem CID121331223
Molecular FormulaC18H16ClF3N4O
Molecular Weight396.80 g/mol
Exact Mass396.10
IUPAC Name5-chloro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-6-(trifluoromethyl)-1,3-benzoxazole
SMILESCC1CNCCN1c1nc2cc(Cl)c(C(F)(F)F)c(-c3ccccn3)c2o1
InChIInChI=1S/C18H16ClF3N4O/c1-10-9-23-6-7-26(10)17-25-13-8-11(19)15(18(20,21)22)14(16(13)27-17)12-4-2-3-5-24-12/h2-5,8,10,23H,6-7,9H2,1H3
InChIKeyLHZNKEQBMZLKCI-UHFFFAOYSA-N
XLogP4.36
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.80
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-6-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-6-(trifluoromethyl)-1,3-benzoxazole (CID 121331223) is 5-chloro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-6-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-6-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-6-(trifluoromethyl)-1,3-benzoxazole is CC1CNCCN1c1nc2cc(Cl)c(C(F)(F)F)c(-c3ccccn3)c2o1.
What is the InChIKey of 5-chloro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-6-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is LHZNKEQBMZLKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O/c1-10-9-23-6-7-26(10)17-25-13-8-11(19)15(18(20,21)22)14(16(13)27-17)12-4-2-3-5-24-12/h2-5,8,10,23H,6-7,9H2,1H3.
What are the key properties of 5-chloro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-6-(trifluoromethyl)-1,3-benzoxazole?
5-chloro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-6-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 396.80 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-6-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 121331223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).