[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-(2-methoxyphenyl)-N-methylcarbamate

C21H17F3N2O4 — CID 23636021

IUPAC[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-(2-methoxyphenyl)-N-methylcarbamate
SMILESCOc1ccccc1N(C)C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C21H17F3N2O4/c1-26(17-5-3-4-6-18(17)28-2)20(27)30-16-10-8-15(9-11-16)29-19-12-7-14(13-25-19)21(22,23)24/h3-13H,1-2H3
InChIKeyHDOZSQMVAHEKMW-UHFFFAOYSA-N
MW418.37 g/mol
LogP5.54
Rot. Bonds5

About [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-(2-methoxyphenyl)-N-methylcarbamate

[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-(2-methoxyphenyl)-N-methylcarbamate (PubChem CID 23636021) has the molecular formula C21H17F3N2O4 and a molecular weight of 418.37 g/mol. Its IUPAC name is [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-(2-methoxyphenyl)-N-methylcarbamate.

Molecular Properties

Compound Name[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-(2-methoxyphenyl)-N-methylcarbamate
PubChem CID23636021
Molecular FormulaC21H17F3N2O4
Molecular Weight418.37 g/mol
Exact Mass418.11
IUPAC Name[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-(2-methoxyphenyl)-N-methylcarbamate
SMILESCOc1ccccc1N(C)C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C21H17F3N2O4/c1-26(17-5-3-4-6-18(17)28-2)20(27)30-16-10-8-15(9-11-16)29-19-12-7-14(13-25-19)21(22,23)24/h3-13H,1-2H3
InChIKeyHDOZSQMVAHEKMW-UHFFFAOYSA-N
XLogP5.54
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.37
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-(2-methoxyphenyl)-N-methylcarbamate?
The IUPAC name of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-(2-methoxyphenyl)-N-methylcarbamate (CID 23636021) is [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-(2-methoxyphenyl)-N-methylcarbamate.
What is the SMILES notation for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-(2-methoxyphenyl)-N-methylcarbamate?
The canonical SMILES for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-(2-methoxyphenyl)-N-methylcarbamate is COc1ccccc1N(C)C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-(2-methoxyphenyl)-N-methylcarbamate?
The InChIKey is HDOZSQMVAHEKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4/c1-26(17-5-3-4-6-18(17)28-2)20(27)30-16-10-8-15(9-11-16)29-19-12-7-14(13-25-19)21(22,23)24/h3-13H,1-2H3.
What are the key properties of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-(2-methoxyphenyl)-N-methylcarbamate?
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-(2-methoxyphenyl)-N-methylcarbamate has a molecular weight of 418.37 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-(2-methoxyphenyl)-N-methylcarbamate is sourced from PubChem (CID 23636021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).