5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid

C18H12ClF3N4O4 — CID 148913848

IUPAC5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(c3noc4cccc(C(F)(F)F)c34)CC2=O)c(Cl)c1
InChIInChI=1S/C18H12ClF3N4O4/c19-11-6-9(17(28)29)7-23-15(11)26-5-4-25(8-13(26)27)16-14-10(18(20,21)22)2-1-3-12(14)30-24-16/h1-3,6-7H,4-5,8H2,(H,28,29)
InChIKeyPJDRYKFASVKPNE-UHFFFAOYSA-N
MW440.77 g/mol
LogP3.45
Rot. Bonds3

About 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid

5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 148913848) has the molecular formula C18H12ClF3N4O4 and a molecular weight of 440.77 g/mol. Its IUPAC name is 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID148913848
Molecular FormulaC18H12ClF3N4O4
Molecular Weight440.77 g/mol
Exact Mass440.05
IUPAC Name5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(c3noc4cccc(C(F)(F)F)c34)CC2=O)c(Cl)c1
InChIInChI=1S/C18H12ClF3N4O4/c19-11-6-9(17(28)29)7-23-15(11)26-5-4-25(8-13(26)27)16-14-10(18(20,21)22)2-1-3-12(14)30-24-16/h1-3,6-7H,4-5,8H2,(H,28,29)
InChIKeyPJDRYKFASVKPNE-UHFFFAOYSA-N
XLogP3.45
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.77
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 148913848) is 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cnc(N2CCN(c3noc4cccc(C(F)(F)F)c34)CC2=O)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is PJDRYKFASVKPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O4/c19-11-6-9(17(28)29)7-23-15(11)26-5-4-25(8-13(26)27)16-14-10(18(20,21)22)2-1-3-12(14)30-24-16/h1-3,6-7H,4-5,8H2,(H,28,29).
What are the key properties of 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 440.77 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 148913848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).