pyridin-2-yl N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylcarbamate

C21H17F3N2O3 — CID 68739113

IUPACpyridin-2-yl N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(-c2cc(C(F)(F)F)ccc2O)c1)C(=O)Oc1ccccn1
InChIInChI=1S/C21H17F3N2O3/c1-26(20(28)29-19-7-2-3-10-25-19)13-14-5-4-6-15(11-14)17-12-16(21(22,23)24)8-9-18(17)27/h2-12,27H,13H2,1H3
InChIKeyJVTGWMARKSMWAI-UHFFFAOYSA-N
MW402.37 g/mol
LogP5.10
Rot. Bonds4

About pyridin-2-yl N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylcarbamate

pyridin-2-yl N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylcarbamate (PubChem CID 68739113) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is pyridin-2-yl N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Namepyridin-2-yl N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylcarbamate
PubChem CID68739113
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Namepyridin-2-yl N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(-c2cc(C(F)(F)F)ccc2O)c1)C(=O)Oc1ccccn1
InChIInChI=1S/C21H17F3N2O3/c1-26(20(28)29-19-7-2-3-10-25-19)13-14-5-4-6-15(11-14)17-12-16(21(22,23)24)8-9-18(17)27/h2-12,27H,13H2,1H3
InChIKeyJVTGWMARKSMWAI-UHFFFAOYSA-N
XLogP5.10
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.37
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-yl N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of pyridin-2-yl N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylcarbamate (CID 68739113) is pyridin-2-yl N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for pyridin-2-yl N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for pyridin-2-yl N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylcarbamate is CN(Cc1cccc(-c2cc(C(F)(F)F)ccc2O)c1)C(=O)Oc1ccccn1.
What is the InChIKey of pyridin-2-yl N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylcarbamate?
The InChIKey is JVTGWMARKSMWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c1-26(20(28)29-19-7-2-3-10-25-19)13-14-5-4-6-15(11-14)17-12-16(21(22,23)24)8-9-18(17)27/h2-12,27H,13H2,1H3.
What are the key properties of pyridin-2-yl N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylcarbamate?
pyridin-2-yl N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylcarbamate has a molecular weight of 402.37 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-yl N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 68739113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).