tert-butyl N-[(3R)-3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-4,4,4-trifluorobutyl]-N-methylcarbamate

C17H19F6N3O3 — CID 87937960

IUPACtert-butyl N-[(3R)-3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-4,4,4-trifluorobutyl]-N-methylcarbamate
SMILESCN(CC[C@@H](Oc1nc(C(F)(F)F)ccc1C#N)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C17H19F6N3O3/c1-15(2,3)29-14(27)26(4)8-7-12(17(21,22)23)28-13-10(9-24)5-6-11(25-13)16(18,19)20/h5-6,12H,7-8H2,1-4H3/t12-/m1/s1
InChIKeyWRHBAANVZGYQRQ-GFCCVEGCSA-N
MW427.35 g/mol
LogP4.54
Rot. Bonds5

About tert-butyl N-[(3R)-3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-4,4,4-trifluorobutyl]-N-methylcarbamate

tert-butyl N-[(3R)-3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-4,4,4-trifluorobutyl]-N-methylcarbamate (PubChem CID 87937960) has the molecular formula C17H19F6N3O3 and a molecular weight of 427.35 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-4,4,4-trifluorobutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-4,4,4-trifluorobutyl]-N-methylcarbamate
PubChem CID87937960
Molecular FormulaC17H19F6N3O3
Molecular Weight427.35 g/mol
Exact Mass427.13
IUPAC Nametert-butyl N-[(3R)-3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-4,4,4-trifluorobutyl]-N-methylcarbamate
SMILESCN(CC[C@@H](Oc1nc(C(F)(F)F)ccc1C#N)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C17H19F6N3O3/c1-15(2,3)29-14(27)26(4)8-7-12(17(21,22)23)28-13-10(9-24)5-6-11(25-13)16(18,19)20/h5-6,12H,7-8H2,1-4H3/t12-/m1/s1
InChIKeyWRHBAANVZGYQRQ-GFCCVEGCSA-N
XLogP4.54
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3R)-3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-4,4,4-trifluorobutyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-4,4,4-trifluorobutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-4,4,4-trifluorobutyl]-N-methylcarbamate (CID 87937960) is tert-butyl N-[(3R)-3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-4,4,4-trifluorobutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-4,4,4-trifluorobutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-4,4,4-trifluorobutyl]-N-methylcarbamate is CN(CC[C@@H](Oc1nc(C(F)(F)F)ccc1C#N)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R)-3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-4,4,4-trifluorobutyl]-N-methylcarbamate?
The InChIKey is WRHBAANVZGYQRQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19F6N3O3/c1-15(2,3)29-14(27)26(4)8-7-12(17(21,22)23)28-13-10(9-24)5-6-11(25-13)16(18,19)20/h5-6,12H,7-8H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-4,4,4-trifluorobutyl]-N-methylcarbamate?
tert-butyl N-[(3R)-3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-4,4,4-trifluorobutyl]-N-methylcarbamate has a molecular weight of 427.35 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-4,4,4-trifluorobutyl]-N-methylcarbamate is sourced from PubChem (CID 87937960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).