4-[[2-phenyl-5-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid

C21H16F3N3O2 — CID 129051966

IUPAC4-[[2-phenyl-5-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid
SMILESC/C=C/c1c(Nc2ccc(C(=O)O)cc2)nc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C21H16F3N3O2/c1-2-6-16-17(21(22,23)24)26-18(13-7-4-3-5-8-13)27-19(16)25-15-11-9-14(10-12-15)20(28)29/h2-12H,1H3,(H,28,29)(H,25,26,27)/b6-2+
InChIKeyDHIGQSNCEYKSDE-QHHAFSJGSA-N
MW399.37 g/mol
LogP5.64
Rot. Bonds5

About 4-[[2-phenyl-5-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid

4-[[2-phenyl-5-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 129051966) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is 4-[[2-phenyl-5-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-phenyl-5-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid
PubChem CID129051966
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC Name4-[[2-phenyl-5-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid
SMILESC/C=C/c1c(Nc2ccc(C(=O)O)cc2)nc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C21H16F3N3O2/c1-2-6-16-17(21(22,23)24)26-18(13-7-4-3-5-8-13)27-19(16)25-15-11-9-14(10-12-15)20(28)29/h2-12H,1H3,(H,28,29)(H,25,26,27)/b6-2+
InChIKeyDHIGQSNCEYKSDE-QHHAFSJGSA-N
XLogP5.64
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.37
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-phenyl-5-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-phenyl-5-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid (CID 129051966) is 4-[[2-phenyl-5-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-phenyl-5-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-phenyl-5-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid is C/C=C/c1c(Nc2ccc(C(=O)O)cc2)nc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 4-[[2-phenyl-5-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is DHIGQSNCEYKSDE-QHHAFSJGSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c1-2-6-16-17(21(22,23)24)26-18(13-7-4-3-5-8-13)27-19(16)25-15-11-9-14(10-12-15)20(28)29/h2-12H,1H3,(H,28,29)(H,25,26,27)/b6-2+.
What are the key properties of 4-[[2-phenyl-5-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid?
4-[[2-phenyl-5-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 399.37 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-phenyl-5-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 129051966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).