4-[(E)-3-[4-(4-amino-2-oxopyrimidin-1-yl)-3-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-cyanobenzoic acid

C22H14ClF3N4O3 — CID 134222181

IUPAC4-[(E)-3-[4-(4-amino-2-oxopyrimidin-1-yl)-3-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-cyanobenzoic acid
SMILESN#Cc1cc(/C=C/C(c2ccc(-n3ccc(N)nc3=O)c(Cl)c2)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C22H14ClF3N4O3/c23-17-10-13(3-6-18(17)30-8-7-19(28)29-21(30)33)16(22(24,25)26)5-2-12-1-4-15(20(31)32)14(9-12)11-27/h1-10,16H,(H,31,32)(H2,28,29,33)/b5-2+
InChIKeyYWLIWLWWGMZKHU-GORDUTHDSA-N
MW474.83 g/mol
LogP4.40
Rot. Bonds5

About 4-[(E)-3-[4-(4-amino-2-oxopyrimidin-1-yl)-3-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-cyanobenzoic acid

4-[(E)-3-[4-(4-amino-2-oxopyrimidin-1-yl)-3-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-cyanobenzoic acid (PubChem CID 134222181) has the molecular formula C22H14ClF3N4O3 and a molecular weight of 474.83 g/mol. Its IUPAC name is 4-[(E)-3-[4-(4-amino-2-oxopyrimidin-1-yl)-3-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-cyanobenzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[4-(4-amino-2-oxopyrimidin-1-yl)-3-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-cyanobenzoic acid
PubChem CID134222181
Molecular FormulaC22H14ClF3N4O3
Molecular Weight474.83 g/mol
Exact Mass474.07
IUPAC Name4-[(E)-3-[4-(4-amino-2-oxopyrimidin-1-yl)-3-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-cyanobenzoic acid
SMILESN#Cc1cc(/C=C/C(c2ccc(-n3ccc(N)nc3=O)c(Cl)c2)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C22H14ClF3N4O3/c23-17-10-13(3-6-18(17)30-8-7-19(28)29-21(30)33)16(22(24,25)26)5-2-12-1-4-15(20(31)32)14(9-12)11-27/h1-10,16H,(H,31,32)(H2,28,29,33)/b5-2+
InChIKeyYWLIWLWWGMZKHU-GORDUTHDSA-N
XLogP4.40
TPSA122.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.83
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-(4-amino-2-oxopyrimidin-1-yl)-3-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-cyanobenzoic acid?
The IUPAC name of 4-[(E)-3-[4-(4-amino-2-oxopyrimidin-1-yl)-3-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-cyanobenzoic acid (CID 134222181) is 4-[(E)-3-[4-(4-amino-2-oxopyrimidin-1-yl)-3-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-cyanobenzoic acid.
What is the SMILES notation for 4-[(E)-3-[4-(4-amino-2-oxopyrimidin-1-yl)-3-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-cyanobenzoic acid?
The canonical SMILES for 4-[(E)-3-[4-(4-amino-2-oxopyrimidin-1-yl)-3-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-cyanobenzoic acid is N#Cc1cc(/C=C/C(c2ccc(-n3ccc(N)nc3=O)c(Cl)c2)C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 4-[(E)-3-[4-(4-amino-2-oxopyrimidin-1-yl)-3-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-cyanobenzoic acid?
The InChIKey is YWLIWLWWGMZKHU-GORDUTHDSA-N. The full InChI is InChI=1S/C22H14ClF3N4O3/c23-17-10-13(3-6-18(17)30-8-7-19(28)29-21(30)33)16(22(24,25)26)5-2-12-1-4-15(20(31)32)14(9-12)11-27/h1-10,16H,(H,31,32)(H2,28,29,33)/b5-2+.
What are the key properties of 4-[(E)-3-[4-(4-amino-2-oxopyrimidin-1-yl)-3-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-cyanobenzoic acid?
4-[(E)-3-[4-(4-amino-2-oxopyrimidin-1-yl)-3-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-cyanobenzoic acid has a molecular weight of 474.83 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-(4-amino-2-oxopyrimidin-1-yl)-3-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-cyanobenzoic acid is sourced from PubChem (CID 134222181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).