3-[4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,6-dihydropyrimidin-3-yl]propanoic acid

C27H23F3N2O6 — CID 118726054

IUPAC3-[4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,6-dihydropyrimidin-3-yl]propanoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3cccc(C(F)(F)F)c3)o2)NC(=O)N1CCC(=O)O
InChIInChI=1S/C27H23F3N2O6/c1-16-23(25(35)37-15-17-6-3-2-4-7-17)24(31-26(36)32(16)13-12-22(33)34)21-11-10-20(38-21)18-8-5-9-19(14-18)27(28,29)30/h2-11,14,24H,12-13,15H2,1H3,(H,31,36)(H,33,34)
InChIKeyGHBPFHZBSFDENE-UHFFFAOYSA-N
MW528.48 g/mol
LogP5.52
Rot. Bonds8

About 3-[4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,6-dihydropyrimidin-3-yl]propanoic acid

3-[4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,6-dihydropyrimidin-3-yl]propanoic acid (PubChem CID 118726054) has the molecular formula C27H23F3N2O6 and a molecular weight of 528.48 g/mol. Its IUPAC name is 3-[4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,6-dihydropyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,6-dihydropyrimidin-3-yl]propanoic acid
PubChem CID118726054
Molecular FormulaC27H23F3N2O6
Molecular Weight528.48 g/mol
Exact Mass528.15
IUPAC Name3-[4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,6-dihydropyrimidin-3-yl]propanoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3cccc(C(F)(F)F)c3)o2)NC(=O)N1CCC(=O)O
InChIInChI=1S/C27H23F3N2O6/c1-16-23(25(35)37-15-17-6-3-2-4-7-17)24(31-26(36)32(16)13-12-22(33)34)21-11-10-20(38-21)18-8-5-9-19(14-18)27(28,29)30/h2-11,14,24H,12-13,15H2,1H3,(H,31,36)(H,33,34)
InChIKeyGHBPFHZBSFDENE-UHFFFAOYSA-N
XLogP5.52
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,6-dihydropyrimidin-3-yl]propanoic acid?
The IUPAC name of 3-[4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,6-dihydropyrimidin-3-yl]propanoic acid (CID 118726054) is 3-[4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,6-dihydropyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,6-dihydropyrimidin-3-yl]propanoic acid?
The canonical SMILES for 3-[4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,6-dihydropyrimidin-3-yl]propanoic acid is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3cccc(C(F)(F)F)c3)o2)NC(=O)N1CCC(=O)O.
What is the InChIKey of 3-[4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,6-dihydropyrimidin-3-yl]propanoic acid?
The InChIKey is GHBPFHZBSFDENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O6/c1-16-23(25(35)37-15-17-6-3-2-4-7-17)24(31-26(36)32(16)13-12-22(33)34)21-11-10-20(38-21)18-8-5-9-19(14-18)27(28,29)30/h2-11,14,24H,12-13,15H2,1H3,(H,31,36)(H,33,34).
What are the key properties of 3-[4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,6-dihydropyrimidin-3-yl]propanoic acid?
3-[4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,6-dihydropyrimidin-3-yl]propanoic acid has a molecular weight of 528.48 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,6-dihydropyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 118726054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).