4-[2-[1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]propyl]phenoxy]butanoic acid

C35H37F4N3O5 — CID 90992856

IUPAC4-[2-[1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]propyl]phenoxy]butanoic acid
SMILESCc1c(-c2cccc(C(C)C)c2)c(=O)n(CCC(N)c2ccccc2OCCCC(=O)O)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C35H37F4N3O5/c1-21(2)23-9-6-10-24(19-23)32-22(3)42(20-26-27(35(37,38)39)12-7-13-28(26)36)34(46)41(33(32)45)17-16-29(40)25-11-4-5-14-30(25)47-18-8-15-31(43)44/h4-7,9-14,19,21,29H,8,15-18,20,40H2,1-3H3,(H,43,44)
InChIKeyPYDMPAPXVHKLID-UHFFFAOYSA-N
MW655.69 g/mol
LogP6.65
Rot. Bonds13

About 4-[2-[1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]propyl]phenoxy]butanoic acid

4-[2-[1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]propyl]phenoxy]butanoic acid (PubChem CID 90992856) has the molecular formula C35H37F4N3O5 and a molecular weight of 655.69 g/mol. Its IUPAC name is 4-[2-[1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]propyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]propyl]phenoxy]butanoic acid
PubChem CID90992856
Molecular FormulaC35H37F4N3O5
Molecular Weight655.69 g/mol
Exact Mass655.27
IUPAC Name4-[2-[1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]propyl]phenoxy]butanoic acid
SMILESCc1c(-c2cccc(C(C)C)c2)c(=O)n(CCC(N)c2ccccc2OCCCC(=O)O)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C35H37F4N3O5/c1-21(2)23-9-6-10-24(19-23)32-22(3)42(20-26-27(35(37,38)39)12-7-13-28(26)36)34(46)41(33(32)45)17-16-29(40)25-11-4-5-14-30(25)47-18-8-15-31(43)44/h4-7,9-14,19,21,29H,8,15-18,20,40H2,1-3H3,(H,43,44)
InChIKeyPYDMPAPXVHKLID-UHFFFAOYSA-N
XLogP6.65
TPSA116.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.69
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]propyl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]propyl]phenoxy]butanoic acid (CID 90992856) is 4-[2-[1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]propyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]propyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]propyl]phenoxy]butanoic acid is Cc1c(-c2cccc(C(C)C)c2)c(=O)n(CCC(N)c2ccccc2OCCCC(=O)O)c(=O)n1Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 4-[2-[1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]propyl]phenoxy]butanoic acid?
The InChIKey is PYDMPAPXVHKLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F4N3O5/c1-21(2)23-9-6-10-24(19-23)32-22(3)42(20-26-27(35(37,38)39)12-7-13-28(26)36)34(46)41(33(32)45)17-16-29(40)25-11-4-5-14-30(25)47-18-8-15-31(43)44/h4-7,9-14,19,21,29H,8,15-18,20,40H2,1-3H3,(H,43,44).
What are the key properties of 4-[2-[1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]propyl]phenoxy]butanoic acid?
4-[2-[1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]propyl]phenoxy]butanoic acid has a molecular weight of 655.69 g/mol, XLogP of 6.65, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]propyl]phenoxy]butanoic acid is sourced from PubChem (CID 90992856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).