2-[[2-(4-dibenzofuran-4-ylphenyl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-phenylpropanoic acid

C33H22F3N3O4 — CID 69298501

IUPAC2-[[2-(4-dibenzofuran-4-ylphenyl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1cnc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)nc1C(F)(F)F
InChIInChI=1S/C33H22F3N3O4/c34-33(35,36)29-25(31(40)38-26(32(41)42)17-19-7-2-1-3-8-19)18-37-30(39-29)21-15-13-20(14-16-21)22-10-6-11-24-23-9-4-5-12-27(23)43-28(22)24/h1-16,18,26H,17H2,(H,38,40)(H,41,42)
InChIKeyRTYRDOPWUUZDIT-UHFFFAOYSA-N
MW581.55 g/mol
LogP7.15
Rot. Bonds7

About 2-[[2-(4-dibenzofuran-4-ylphenyl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-phenylpropanoic acid

2-[[2-(4-dibenzofuran-4-ylphenyl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 69298501) has the molecular formula C33H22F3N3O4 and a molecular weight of 581.55 g/mol. Its IUPAC name is 2-[[2-(4-dibenzofuran-4-ylphenyl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(4-dibenzofuran-4-ylphenyl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID69298501
Molecular FormulaC33H22F3N3O4
Molecular Weight581.55 g/mol
Exact Mass581.16
IUPAC Name2-[[2-(4-dibenzofuran-4-ylphenyl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1cnc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)nc1C(F)(F)F
InChIInChI=1S/C33H22F3N3O4/c34-33(35,36)29-25(31(40)38-26(32(41)42)17-19-7-2-1-3-8-19)18-37-30(39-29)21-15-13-20(14-16-21)22-10-6-11-24-23-9-4-5-12-27(23)43-28(22)24/h1-16,18,26H,17H2,(H,38,40)(H,41,42)
InChIKeyRTYRDOPWUUZDIT-UHFFFAOYSA-N
XLogP7.15
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.55
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-dibenzofuran-4-ylphenyl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-(4-dibenzofuran-4-ylphenyl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-phenylpropanoic acid (CID 69298501) is 2-[[2-(4-dibenzofuran-4-ylphenyl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-(4-dibenzofuran-4-ylphenyl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-(4-dibenzofuran-4-ylphenyl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)c1cnc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)nc1C(F)(F)F.
What is the InChIKey of 2-[[2-(4-dibenzofuran-4-ylphenyl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is RTYRDOPWUUZDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F3N3O4/c34-33(35,36)29-25(31(40)38-26(32(41)42)17-19-7-2-1-3-8-19)18-37-30(39-29)21-15-13-20(14-16-21)22-10-6-11-24-23-9-4-5-12-27(23)43-28(22)24/h1-16,18,26H,17H2,(H,38,40)(H,41,42).
What are the key properties of 2-[[2-(4-dibenzofuran-4-ylphenyl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-phenylpropanoic acid?
2-[[2-(4-dibenzofuran-4-ylphenyl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 581.55 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-dibenzofuran-4-ylphenyl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 69298501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).