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

C21H17F3N2O3 — CID 68737859

IUPACpyridin-2-yl N-[[2-hydroxy-3-phenyl-5-(trifluoromethyl)phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(C(F)(F)F)cc(-c2ccccc2)c1O)C(=O)Oc1ccccn1
InChIInChI=1S/C21H17F3N2O3/c1-26(20(28)29-18-9-5-6-10-25-18)13-15-11-16(21(22,23)24)12-17(19(15)27)14-7-3-2-4-8-14/h2-12,27H,13H2,1H3
InChIKeyMCVDFTPBQOMKFH-UHFFFAOYSA-N
MW402.37 g/mol
LogP5.10
Rot. Bonds4

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

pyridin-2-yl N-[[2-hydroxy-3-phenyl-5-(trifluoromethyl)phenyl]methyl]-N-methylcarbamate (PubChem CID 68737859) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is pyridin-2-yl N-[[2-hydroxy-3-phenyl-5-(trifluoromethyl)phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Namepyridin-2-yl N-[[2-hydroxy-3-phenyl-5-(trifluoromethyl)phenyl]methyl]-N-methylcarbamate
PubChem CID68737859
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Namepyridin-2-yl N-[[2-hydroxy-3-phenyl-5-(trifluoromethyl)phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(C(F)(F)F)cc(-c2ccccc2)c1O)C(=O)Oc1ccccn1
InChIInChI=1S/C21H17F3N2O3/c1-26(20(28)29-18-9-5-6-10-25-18)13-15-11-16(21(22,23)24)12-17(19(15)27)14-7-3-2-4-8-14/h2-12,27H,13H2,1H3
InChIKeyMCVDFTPBQOMKFH-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-yl N-[[2-hydroxy-3-phenyl-5-(trifluoromethyl)phenyl]methyl]-N-methylcarbamate?
The IUPAC name of pyridin-2-yl N-[[2-hydroxy-3-phenyl-5-(trifluoromethyl)phenyl]methyl]-N-methylcarbamate (CID 68737859) is pyridin-2-yl N-[[2-hydroxy-3-phenyl-5-(trifluoromethyl)phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for pyridin-2-yl N-[[2-hydroxy-3-phenyl-5-(trifluoromethyl)phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for pyridin-2-yl N-[[2-hydroxy-3-phenyl-5-(trifluoromethyl)phenyl]methyl]-N-methylcarbamate is CN(Cc1cc(C(F)(F)F)cc(-c2ccccc2)c1O)C(=O)Oc1ccccn1.
What is the InChIKey of pyridin-2-yl N-[[2-hydroxy-3-phenyl-5-(trifluoromethyl)phenyl]methyl]-N-methylcarbamate?
The InChIKey is MCVDFTPBQOMKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c1-26(20(28)29-18-9-5-6-10-25-18)13-15-11-16(21(22,23)24)12-17(19(15)27)14-7-3-2-4-8-14/h2-12,27H,13H2,1H3.
What are the key properties of pyridin-2-yl N-[[2-hydroxy-3-phenyl-5-(trifluoromethyl)phenyl]methyl]-N-methylcarbamate?
pyridin-2-yl N-[[2-hydroxy-3-phenyl-5-(trifluoromethyl)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-[[2-hydroxy-3-phenyl-5-(trifluoromethyl)phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 68737859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).