tert-butyl N-[5-chloro-2-(2-chloro-4-fluorophenyl)-1-ethyl-6-oxo-3-pyridinyl]carbamate

C18H19Cl2FN2O3 — CID 142490626

IUPACtert-butyl N-[5-chloro-2-(2-chloro-4-fluorophenyl)-1-ethyl-6-oxo-3-pyridinyl]carbamate
SMILESCCn1c(-c2ccc(F)cc2Cl)c(NC(=O)OC(C)(C)C)cc(Cl)c1=O
InChIInChI=1S/C18H19Cl2FN2O3/c1-5-23-15(11-7-6-10(21)8-12(11)19)14(9-13(20)16(23)24)22-17(25)26-18(2,3)4/h6-9H,5H2,1-4H3,(H,22,25)
InChIKeyZFIDWBSOILKJPR-UHFFFAOYSA-N
MW401.27 g/mol
LogP5.33
Rot. Bonds3

About tert-butyl N-[5-chloro-2-(2-chloro-4-fluorophenyl)-1-ethyl-6-oxo-3-pyridinyl]carbamate

tert-butyl N-[5-chloro-2-(2-chloro-4-fluorophenyl)-1-ethyl-6-oxo-3-pyridinyl]carbamate (PubChem CID 142490626) has the molecular formula C18H19Cl2FN2O3 and a molecular weight of 401.27 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-2-(2-chloro-4-fluorophenyl)-1-ethyl-6-oxo-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-2-(2-chloro-4-fluorophenyl)-1-ethyl-6-oxo-3-pyridinyl]carbamate
PubChem CID142490626
Molecular FormulaC18H19Cl2FN2O3
Molecular Weight401.27 g/mol
Exact Mass400.08
IUPAC Nametert-butyl N-[5-chloro-2-(2-chloro-4-fluorophenyl)-1-ethyl-6-oxo-3-pyridinyl]carbamate
SMILESCCn1c(-c2ccc(F)cc2Cl)c(NC(=O)OC(C)(C)C)cc(Cl)c1=O
InChIInChI=1S/C18H19Cl2FN2O3/c1-5-23-15(11-7-6-10(21)8-12(11)19)14(9-13(20)16(23)24)22-17(25)26-18(2,3)4/h6-9H,5H2,1-4H3,(H,22,25)
InChIKeyZFIDWBSOILKJPR-UHFFFAOYSA-N
XLogP5.33
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.27
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-2-(2-chloro-4-fluorophenyl)-1-ethyl-6-oxo-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-chloro-2-(2-chloro-4-fluorophenyl)-1-ethyl-6-oxo-3-pyridinyl]carbamate (CID 142490626) is tert-butyl N-[5-chloro-2-(2-chloro-4-fluorophenyl)-1-ethyl-6-oxo-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-2-(2-chloro-4-fluorophenyl)-1-ethyl-6-oxo-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-chloro-2-(2-chloro-4-fluorophenyl)-1-ethyl-6-oxo-3-pyridinyl]carbamate is CCn1c(-c2ccc(F)cc2Cl)c(NC(=O)OC(C)(C)C)cc(Cl)c1=O.
What is the InChIKey of tert-butyl N-[5-chloro-2-(2-chloro-4-fluorophenyl)-1-ethyl-6-oxo-3-pyridinyl]carbamate?
The InChIKey is ZFIDWBSOILKJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2FN2O3/c1-5-23-15(11-7-6-10(21)8-12(11)19)14(9-13(20)16(23)24)22-17(25)26-18(2,3)4/h6-9H,5H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl N-[5-chloro-2-(2-chloro-4-fluorophenyl)-1-ethyl-6-oxo-3-pyridinyl]carbamate?
tert-butyl N-[5-chloro-2-(2-chloro-4-fluorophenyl)-1-ethyl-6-oxo-3-pyridinyl]carbamate has a molecular weight of 401.27 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-2-(2-chloro-4-fluorophenyl)-1-ethyl-6-oxo-3-pyridinyl]carbamate is sourced from PubChem (CID 142490626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).