[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-phenylcarbamate

C20H14ClF3N2O3 — CID 10287897

IUPAC[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-phenylcarbamate
SMILESCN(C(=O)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccccc1
InChIInChI=1S/C20H14ClF3N2O3/c1-26(14-5-3-2-4-6-14)19(27)29-16-9-7-15(8-10-16)28-18-17(21)11-13(12-25-18)20(22,23)24/h2-12H,1H3
InChIKeyPHKISQHLUALIPN-UHFFFAOYSA-N
MW422.79 g/mol
LogP6.18
Rot. Bonds4

About [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-phenylcarbamate

[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-phenylcarbamate (PubChem CID 10287897) has the molecular formula C20H14ClF3N2O3 and a molecular weight of 422.79 g/mol. Its IUPAC name is [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-phenylcarbamate.

Molecular Properties

Compound Name[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-phenylcarbamate
PubChem CID10287897
Molecular FormulaC20H14ClF3N2O3
Molecular Weight422.79 g/mol
Exact Mass422.06
IUPAC Name[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-phenylcarbamate
SMILESCN(C(=O)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccccc1
InChIInChI=1S/C20H14ClF3N2O3/c1-26(14-5-3-2-4-6-14)19(27)29-16-9-7-15(8-10-16)28-18-17(21)11-13(12-25-18)20(22,23)24/h2-12H,1H3
InChIKeyPHKISQHLUALIPN-UHFFFAOYSA-N
XLogP6.18
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.79
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-phenylcarbamate?
The IUPAC name of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-phenylcarbamate (CID 10287897) is [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-phenylcarbamate.
What is the SMILES notation for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-phenylcarbamate?
The canonical SMILES for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-phenylcarbamate is CN(C(=O)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccccc1.
What is the InChIKey of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-phenylcarbamate?
The InChIKey is PHKISQHLUALIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O3/c1-26(14-5-3-2-4-6-14)19(27)29-16-9-7-15(8-10-16)28-18-17(21)11-13(12-25-18)20(22,23)24/h2-12H,1H3.
What are the key properties of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-phenylcarbamate?
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-phenylcarbamate has a molecular weight of 422.79 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] N-methyl-N-phenylcarbamate is sourced from PubChem (CID 10287897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).