[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-(4-methylphenyl)carbamate

C21H17F3N2O3 — CID 23635516

IUPAC[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-(4-methylphenyl)carbamate
SMILESCc1ccc(N(C)C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C21H17F3N2O3/c1-14-3-6-16(7-4-14)26(2)20(27)29-18-10-8-17(9-11-18)28-19-12-5-15(13-25-19)21(22,23)24/h3-13H,1-2H3
InChIKeyQYRHBSXLYHHYOQ-UHFFFAOYSA-N
MW402.37 g/mol
LogP5.84
Rot. Bonds4

About [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-(4-methylphenyl)carbamate

[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-(4-methylphenyl)carbamate (PubChem CID 23635516) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Name[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-(4-methylphenyl)carbamate
PubChem CID23635516
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-(4-methylphenyl)carbamate
SMILESCc1ccc(N(C)C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C21H17F3N2O3/c1-14-3-6-16(7-4-14)26(2)20(27)29-18-10-8-17(9-11-18)28-19-12-5-15(13-25-19)21(22,23)24/h3-13H,1-2H3
InChIKeyQYRHBSXLYHHYOQ-UHFFFAOYSA-N
XLogP5.84
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.37
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-(4-methylphenyl)carbamate?
The IUPAC name of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-(4-methylphenyl)carbamate (CID 23635516) is [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-(4-methylphenyl)carbamate.
What is the SMILES notation for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-(4-methylphenyl)carbamate?
The canonical SMILES for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-(4-methylphenyl)carbamate is Cc1ccc(N(C)C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)cc1.
What is the InChIKey of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-(4-methylphenyl)carbamate?
The InChIKey is QYRHBSXLYHHYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c1-14-3-6-16(7-4-14)26(2)20(27)29-18-10-8-17(9-11-18)28-19-12-5-15(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-methyl-N-(4-methylphenyl)carbamate?
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-(4-methylphenyl)carbamate has a molecular weight of 402.37 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-(4-methylphenyl)carbamate is sourced from PubChem (CID 23635516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).