ethyl 6-amino-5-cyano-2-methyl-4-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate

C19H16F6N2O4 — CID 169392458

IUPACethyl 6-amino-5-cyano-2-methyl-4-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C(F)(F)F)c(OCC(F)(F)F)c1
InChIInChI=1S/C19H16F6N2O4/c1-3-29-17(28)14-9(2)31-16(27)11(7-26)15(14)10-4-5-12(19(23,24)25)13(6-10)30-8-18(20,21)22/h4-6,15H,3,8,27H2,1-2H3
InChIKeyLVMIAOXMPZEWCF-UHFFFAOYSA-N
MW450.34 g/mol
LogP4.29
Rot. Bonds5

About ethyl 6-amino-5-cyano-2-methyl-4-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-2-methyl-4-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate (PubChem CID 169392458) has the molecular formula C19H16F6N2O4 and a molecular weight of 450.34 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-methyl-4-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-methyl-4-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
PubChem CID169392458
Molecular FormulaC19H16F6N2O4
Molecular Weight450.34 g/mol
Exact Mass450.10
IUPAC Nameethyl 6-amino-5-cyano-2-methyl-4-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C(F)(F)F)c(OCC(F)(F)F)c1
InChIInChI=1S/C19H16F6N2O4/c1-3-29-17(28)14-9(2)31-16(27)11(7-26)15(14)10-4-5-12(19(23,24)25)13(6-10)30-8-18(20,21)22/h4-6,15H,3,8,27H2,1-2H3
InChIKeyLVMIAOXMPZEWCF-UHFFFAOYSA-N
XLogP4.29
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-amino-5-cyano-2-methyl-4-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 4242798
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305
ethyl 6-amino-5-cyano-2-methyl-4-[4-methyl-3-(3-methylbutoxy)phenyl]-4H-pyran-3-carboxylate
CID 169390975
ethyl 6-amino-5-cyano-4-[4-iodo-2-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392496
ethyl 6-amino-5-cyano-4-(3-methoxy-4-pentoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391017
ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390419
ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethylsulfonyl)phenyl]-4H-pyran-3-carboxylate
CID 169392472
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 4256930
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390498

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate (CID 169392458) is ethyl 6-amino-5-cyano-2-methyl-4-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-methyl-4-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-methyl-4-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C(F)(F)F)c(OCC(F)(F)F)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-methyl-4-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
The InChIKey is LVMIAOXMPZEWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N2O4/c1-3-29-17(28)14-9(2)31-16(27)11(7-26)15(14)10-4-5-12(19(23,24)25)13(6-10)30-8-18(20,21)22/h4-6,15H,3,8,27H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-2-methyl-4-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-methyl-4-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate has a molecular weight of 450.34 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-methyl-4-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).