tert-butyl N-[[4-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethoxy)phenyl]methyl]carbamate

C19H20ClF3N2O4 — CID 67244039

IUPACtert-butyl N-[[4-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCOc1ncc(Cl)cc1-c1ccc(CNC(=O)OC(C)(C)C)cc1OC(F)(F)F
InChIInChI=1S/C19H20ClF3N2O4/c1-18(2,3)29-17(26)25-9-11-5-6-13(15(7-11)28-19(21,22)23)14-8-12(20)10-24-16(14)27-4/h5-8,10H,9H2,1-4H3,(H,25,26)
InChIKeyGYYJEWQVOHFWMO-UHFFFAOYSA-N
MW432.83 g/mol
LogP5.33
Rot. Bonds5

About tert-butyl N-[[4-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethoxy)phenyl]methyl]carbamate

tert-butyl N-[[4-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 67244039) has the molecular formula C19H20ClF3N2O4 and a molecular weight of 432.83 g/mol. Its IUPAC name is tert-butyl N-[[4-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethoxy)phenyl]methyl]carbamate
PubChem CID67244039
Molecular FormulaC19H20ClF3N2O4
Molecular Weight432.83 g/mol
Exact Mass432.11
IUPAC Nametert-butyl N-[[4-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCOc1ncc(Cl)cc1-c1ccc(CNC(=O)OC(C)(C)C)cc1OC(F)(F)F
InChIInChI=1S/C19H20ClF3N2O4/c1-18(2,3)29-17(26)25-9-11-5-6-13(15(7-11)28-19(21,22)23)14-8-12(20)10-24-16(14)27-4/h5-8,10H,9H2,1-4H3,(H,25,26)
InChIKeyGYYJEWQVOHFWMO-UHFFFAOYSA-N
XLogP5.33
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.83
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethoxy)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethoxy)phenyl]methyl]carbamate (CID 67244039) is tert-butyl N-[[4-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethoxy)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethoxy)phenyl]methyl]carbamate is COc1ncc(Cl)cc1-c1ccc(CNC(=O)OC(C)(C)C)cc1OC(F)(F)F.
What is the InChIKey of tert-butyl N-[[4-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethoxy)phenyl]methyl]carbamate?
The InChIKey is GYYJEWQVOHFWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N2O4/c1-18(2,3)29-17(26)25-9-11-5-6-13(15(7-11)28-19(21,22)23)14-8-12(20)10-24-16(14)27-4/h5-8,10H,9H2,1-4H3,(H,25,26).
What are the key properties of tert-butyl N-[[4-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethoxy)phenyl]methyl]carbamate?
tert-butyl N-[[4-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 432.83 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 67244039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).