tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]-5-fluorophenyl]-N-ethylcarbamate

C18H20Cl2FN3O2 — CID 162404806

IUPACtert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]-5-fluorophenyl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(F)ccc1Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C18H20Cl2FN3O2/c1-5-24(17(25)26-18(2,3)4)15-9-12(21)6-7-14(15)23-16-13(20)8-11(19)10-22-16/h6-10H,5H2,1-4H3,(H,22,23)
InChIKeyRCSDZYXCSSYGLN-UHFFFAOYSA-N
MW400.28 g/mol
LogP6.03
Rot. Bonds4

About tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]-5-fluorophenyl]-N-ethylcarbamate

tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]-5-fluorophenyl]-N-ethylcarbamate (PubChem CID 162404806) has the molecular formula C18H20Cl2FN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]-5-fluorophenyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]-5-fluorophenyl]-N-ethylcarbamate
PubChem CID162404806
Molecular FormulaC18H20Cl2FN3O2
Molecular Weight400.28 g/mol
Exact Mass399.09
IUPAC Nametert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]-5-fluorophenyl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(F)ccc1Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C18H20Cl2FN3O2/c1-5-24(17(25)26-18(2,3)4)15-9-12(21)6-7-14(15)23-16-13(20)8-11(19)10-22-16/h6-10H,5H2,1-4H3,(H,22,23)
InChIKeyRCSDZYXCSSYGLN-UHFFFAOYSA-N
XLogP6.03
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.28
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]-5-fluorophenyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]-5-fluorophenyl]-N-ethylcarbamate (CID 162404806) is tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]-5-fluorophenyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]-5-fluorophenyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]-5-fluorophenyl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)c1cc(F)ccc1Nc1ncc(Cl)cc1Cl.
What is the InChIKey of tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]-5-fluorophenyl]-N-ethylcarbamate?
The InChIKey is RCSDZYXCSSYGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2FN3O2/c1-5-24(17(25)26-18(2,3)4)15-9-12(21)6-7-14(15)23-16-13(20)8-11(19)10-22-16/h6-10H,5H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]-5-fluorophenyl]-N-ethylcarbamate?
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]-5-fluorophenyl]-N-ethylcarbamate has a molecular weight of 400.28 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]-5-fluorophenyl]-N-ethylcarbamate is sourced from PubChem (CID 162404806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).