2-amino-7,7-dimethyl-5-oxo-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,8-dihydro-4H-chromene-3-carbonitrile

C23H19F3N2O3 — CID 3153768

IUPAC2-amino-7,7-dimethyl-5-oxo-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C23H19F3N2O3/c1-22(2)9-15(29)20-18(10-22)31-21(28)14(11-27)19(20)17-7-6-16(30-17)12-4-3-5-13(8-12)23(24,25)26/h3-8,19H,9-10,28H2,1-2H3
InChIKeyQJGBGGXLHMAUBK-UHFFFAOYSA-N
MW428.41 g/mol
LogP5.42
Rot. Bonds2

About 2-amino-7,7-dimethyl-5-oxo-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,8-dihydro-4H-chromene-3-carbonitrile

2-amino-7,7-dimethyl-5-oxo-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 3153768) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-5-oxo-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-5-oxo-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID3153768
Molecular FormulaC23H19F3N2O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC Name2-amino-7,7-dimethyl-5-oxo-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C23H19F3N2O3/c1-22(2)9-15(29)20-18(10-22)31-21(28)14(11-27)19(20)17-7-6-16(30-17)12-4-3-5-13(8-12)23(24,25)26/h3-8,19H,9-10,28H2,1-2H3
InChIKeyQJGBGGXLHMAUBK-UHFFFAOYSA-N
XLogP5.42
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-5-oxo-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-5-oxo-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,8-dihydro-4H-chromene-3-carbonitrile (CID 3153768) is 2-amino-7,7-dimethyl-5-oxo-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-5-oxo-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-5-oxo-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,8-dihydro-4H-chromene-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 2-amino-7,7-dimethyl-5-oxo-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is QJGBGGXLHMAUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c1-22(2)9-15(29)20-18(10-22)31-21(28)14(11-27)19(20)17-7-6-16(30-17)12-4-3-5-13(8-12)23(24,25)26/h3-8,19H,9-10,28H2,1-2H3.
What are the key properties of 2-amino-7,7-dimethyl-5-oxo-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-7,7-dimethyl-5-oxo-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 428.41 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-5-oxo-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3153768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).