pyridin-2-yl N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate

C20H19F4N3O2 — CID 90353269

IUPACpyridin-2-yl N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=C(Oc1ccccn1)N(Cc1cc(C(F)(F)F)ccc1F)CC1C2CNCC21
InChIInChI=1S/C20H19F4N3O2/c21-17-5-4-13(20(22,23)24)7-12(17)10-27(11-16-14-8-25-9-15(14)16)19(28)29-18-3-1-2-6-26-18/h1-7,14-16,25H,8-11H2
InChIKeyWJDUXFZOVROWIG-UHFFFAOYSA-N
MW409.38 g/mol
LogP3.71
Rot. Bonds5

About pyridin-2-yl N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate

pyridin-2-yl N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 90353269) has the molecular formula C20H19F4N3O2 and a molecular weight of 409.38 g/mol. Its IUPAC name is pyridin-2-yl N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-2-yl N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID90353269
Molecular FormulaC20H19F4N3O2
Molecular Weight409.38 g/mol
Exact Mass409.14
IUPAC Namepyridin-2-yl N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=C(Oc1ccccn1)N(Cc1cc(C(F)(F)F)ccc1F)CC1C2CNCC21
InChIInChI=1S/C20H19F4N3O2/c21-17-5-4-13(20(22,23)24)7-12(17)10-27(11-16-14-8-25-9-15(14)16)19(28)29-18-3-1-2-6-26-18/h1-7,14-16,25H,8-11H2
InChIKeyWJDUXFZOVROWIG-UHFFFAOYSA-N
XLogP3.71
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 53.71
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-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of pyridin-2-yl N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 90353269) is pyridin-2-yl N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-2-yl N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for pyridin-2-yl N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate is O=C(Oc1ccccn1)N(Cc1cc(C(F)(F)F)ccc1F)CC1C2CNCC21.
What is the InChIKey of pyridin-2-yl N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is WJDUXFZOVROWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N3O2/c21-17-5-4-13(20(22,23)24)7-12(17)10-27(11-16-14-8-25-9-15(14)16)19(28)29-18-3-1-2-6-26-18/h1-7,14-16,25H,8-11H2.
What are the key properties of pyridin-2-yl N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate?
pyridin-2-yl N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 409.38 g/mol, XLogP of 3.71, 5 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-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 90353269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).