methyl N-[6-(4-tert-butylphenoxy)-2-(trifluoromethoxy)-3-pyridinyl]carbamate

C18H19F3N2O4 — CID 135031324

IUPACmethyl N-[6-(4-tert-butylphenoxy)-2-(trifluoromethoxy)-3-pyridinyl]carbamate
SMILESCOC(=O)Nc1ccc(Oc2ccc(C(C)(C)C)cc2)nc1OC(F)(F)F
InChIInChI=1S/C18H19F3N2O4/c1-17(2,3)11-5-7-12(8-6-11)26-14-10-9-13(22-16(24)25-4)15(23-14)27-18(19,20)21/h5-10H,1-4H3,(H,22,24)
InChIKeyDGLBCXXYDSQYFN-UHFFFAOYSA-N
MW384.35 g/mol
LogP5.25
Rot. Bonds4

About methyl N-[6-(4-tert-butylphenoxy)-2-(trifluoromethoxy)-3-pyridinyl]carbamate

methyl N-[6-(4-tert-butylphenoxy)-2-(trifluoromethoxy)-3-pyridinyl]carbamate (PubChem CID 135031324) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is methyl N-[6-(4-tert-butylphenoxy)-2-(trifluoromethoxy)-3-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-(4-tert-butylphenoxy)-2-(trifluoromethoxy)-3-pyridinyl]carbamate
PubChem CID135031324
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Namemethyl N-[6-(4-tert-butylphenoxy)-2-(trifluoromethoxy)-3-pyridinyl]carbamate
SMILESCOC(=O)Nc1ccc(Oc2ccc(C(C)(C)C)cc2)nc1OC(F)(F)F
InChIInChI=1S/C18H19F3N2O4/c1-17(2,3)11-5-7-12(8-6-11)26-14-10-9-13(22-16(24)25-4)15(23-14)27-18(19,20)21/h5-10H,1-4H3,(H,22,24)
InChIKeyDGLBCXXYDSQYFN-UHFFFAOYSA-N
XLogP5.25
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.35
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-(4-tert-butylphenoxy)-2-(trifluoromethoxy)-3-pyridinyl]carbamate?
The IUPAC name of methyl N-[6-(4-tert-butylphenoxy)-2-(trifluoromethoxy)-3-pyridinyl]carbamate (CID 135031324) is methyl N-[6-(4-tert-butylphenoxy)-2-(trifluoromethoxy)-3-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[6-(4-tert-butylphenoxy)-2-(trifluoromethoxy)-3-pyridinyl]carbamate?
The canonical SMILES for methyl N-[6-(4-tert-butylphenoxy)-2-(trifluoromethoxy)-3-pyridinyl]carbamate is COC(=O)Nc1ccc(Oc2ccc(C(C)(C)C)cc2)nc1OC(F)(F)F.
What is the InChIKey of methyl N-[6-(4-tert-butylphenoxy)-2-(trifluoromethoxy)-3-pyridinyl]carbamate?
The InChIKey is DGLBCXXYDSQYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O4/c1-17(2,3)11-5-7-12(8-6-11)26-14-10-9-13(22-16(24)25-4)15(23-14)27-18(19,20)21/h5-10H,1-4H3,(H,22,24).
What are the key properties of methyl N-[6-(4-tert-butylphenoxy)-2-(trifluoromethoxy)-3-pyridinyl]carbamate?
methyl N-[6-(4-tert-butylphenoxy)-2-(trifluoromethoxy)-3-pyridinyl]carbamate has a molecular weight of 384.35 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-(4-tert-butylphenoxy)-2-(trifluoromethoxy)-3-pyridinyl]carbamate is sourced from PubChem (CID 135031324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).