tert-butyl N-[6-cyano-5-[4-(difluoromethoxy)anilino]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

C20H19F5N4O3 — CID 177182281

IUPACtert-butyl N-[6-cyano-5-[4-(difluoromethoxy)anilino]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC(F)(F)F)c1cnc(C#N)c(Nc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C20H19F5N4O3/c1-19(2,3)32-18(30)29(11-20(23,24)25)13-8-15(16(9-26)27-10-13)28-12-4-6-14(7-5-12)31-17(21)22/h4-8,10,17,28H,11H2,1-3H3
InChIKeySKMROXZOOLACAY-UHFFFAOYSA-N
MW458.39 g/mol
LogP5.60
Rot. Bonds6

About tert-butyl N-[6-cyano-5-[4-(difluoromethoxy)anilino]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

tert-butyl N-[6-cyano-5-[4-(difluoromethoxy)anilino]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 177182281) has the molecular formula C20H19F5N4O3 and a molecular weight of 458.39 g/mol. Its IUPAC name is tert-butyl N-[6-cyano-5-[4-(difluoromethoxy)anilino]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-cyano-5-[4-(difluoromethoxy)anilino]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
PubChem CID177182281
Molecular FormulaC20H19F5N4O3
Molecular Weight458.39 g/mol
Exact Mass458.14
IUPAC Nametert-butyl N-[6-cyano-5-[4-(difluoromethoxy)anilino]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC(F)(F)F)c1cnc(C#N)c(Nc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C20H19F5N4O3/c1-19(2,3)32-18(30)29(11-20(23,24)25)13-8-15(16(9-26)27-10-13)28-12-4-6-14(7-5-12)31-17(21)22/h4-8,10,17,28H,11H2,1-3H3
InChIKeySKMROXZOOLACAY-UHFFFAOYSA-N
XLogP5.60
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.39
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[6-cyano-5-[4-(difluoromethoxy)anilino]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate 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-[6-cyano-5-[4-(difluoromethoxy)anilino]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[6-cyano-5-[4-(difluoromethoxy)anilino]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (CID 177182281) is tert-butyl N-[6-cyano-5-[4-(difluoromethoxy)anilino]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[6-cyano-5-[4-(difluoromethoxy)anilino]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[6-cyano-5-[4-(difluoromethoxy)anilino]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is CC(C)(C)OC(=O)N(CC(F)(F)F)c1cnc(C#N)c(Nc2ccc(OC(F)F)cc2)c1.
What is the InChIKey of tert-butyl N-[6-cyano-5-[4-(difluoromethoxy)anilino]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is SKMROXZOOLACAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N4O3/c1-19(2,3)32-18(30)29(11-20(23,24)25)13-8-15(16(9-26)27-10-13)28-12-4-6-14(7-5-12)31-17(21)22/h4-8,10,17,28H,11H2,1-3H3.
What are the key properties of tert-butyl N-[6-cyano-5-[4-(difluoromethoxy)anilino]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
tert-butyl N-[6-cyano-5-[4-(difluoromethoxy)anilino]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 458.39 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-cyano-5-[4-(difluoromethoxy)anilino]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 177182281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).