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

C20H16ClF3N4O4 — CID 148877185

IUPACethyl 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(c3noc4cccc(C(F)(F)F)c34)CC2=O)c(Cl)c1
InChIInChI=1S/C20H16ClF3N4O4/c1-2-31-19(30)11-8-13(21)17(25-9-11)28-7-6-27(10-15(28)29)18-16-12(20(22,23)24)4-3-5-14(16)32-26-18/h3-5,8-9H,2,6-7,10H2,1H3
InChIKeyPCIHONTUCGHLBP-UHFFFAOYSA-N
MW468.82 g/mol
LogP3.92
Rot. Bonds4

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

ethyl 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 148877185) has the molecular formula C20H16ClF3N4O4 and a molecular weight of 468.82 g/mol. Its IUPAC name is ethyl 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID148877185
Molecular FormulaC20H16ClF3N4O4
Molecular Weight468.82 g/mol
Exact Mass468.08
IUPAC Nameethyl 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(c3noc4cccc(C(F)(F)F)c34)CC2=O)c(Cl)c1
InChIInChI=1S/C20H16ClF3N4O4/c1-2-31-19(30)11-8-13(21)17(25-9-11)28-7-6-27(10-15(28)29)18-16-12(20(22,23)24)4-3-5-14(16)32-26-18/h3-5,8-9H,2,6-7,10H2,1H3
InChIKeyPCIHONTUCGHLBP-UHFFFAOYSA-N
XLogP3.92
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.82
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate (CID 148877185) is ethyl 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(c3noc4cccc(C(F)(F)F)c34)CC2=O)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is PCIHONTUCGHLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O4/c1-2-31-19(30)11-8-13(21)17(25-9-11)28-7-6-27(10-15(28)29)18-16-12(20(22,23)24)4-3-5-14(16)32-26-18/h3-5,8-9H,2,6-7,10H2,1H3.
What are the key properties of ethyl 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 468.82 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[2-oxo-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 148877185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).