4-[[(1R)-2-[(2R,4R)-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dihydroxy-6-methyl-2,4-dihydropyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid

C32H34F5N3O5 — CID 166060502

IUPAC4-[[(1R)-2-[(2R,4R)-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dihydroxy-6-methyl-2,4-dihydropyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid
SMILESCOc1cccc(C2=C(C)N(Cc3c(F)cccc3C(F)(F)F)[C@@H](O)N(C[C@H](NCCCC(=O)O)c3ccccc3)[C@@H]2O)c1F
InChIInChI=1S/C32H34F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,30-31,38,43-44H,8,15-18H2,1-2H3,(H,41,42)/t25-,30+,31+/m0/s1
InChIKeyBNJWIIIMGXDAPB-WXKJZWBCSA-N
MW635.63 g/mol
LogP5.33
Rot. Bonds12

About 4-[[(1R)-2-[(2R,4R)-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dihydroxy-6-methyl-2,4-dihydropyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid

4-[[(1R)-2-[(2R,4R)-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dihydroxy-6-methyl-2,4-dihydropyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid (PubChem CID 166060502) has the molecular formula C32H34F5N3O5 and a molecular weight of 635.63 g/mol. Its IUPAC name is 4-[[(1R)-2-[(2R,4R)-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dihydroxy-6-methyl-2,4-dihydropyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(1R)-2-[(2R,4R)-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dihydroxy-6-methyl-2,4-dihydropyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid
PubChem CID166060502
Molecular FormulaC32H34F5N3O5
Molecular Weight635.63 g/mol
Exact Mass635.24
IUPAC Name4-[[(1R)-2-[(2R,4R)-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dihydroxy-6-methyl-2,4-dihydropyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid
SMILESCOc1cccc(C2=C(C)N(Cc3c(F)cccc3C(F)(F)F)[C@@H](O)N(C[C@H](NCCCC(=O)O)c3ccccc3)[C@@H]2O)c1F
InChIInChI=1S/C32H34F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,30-31,38,43-44H,8,15-18H2,1-2H3,(H,41,42)/t25-,30+,31+/m0/s1
InChIKeyBNJWIIIMGXDAPB-WXKJZWBCSA-N
XLogP5.33
TPSA105.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.63
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[(1R)-2-[(2R,4R)-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dihydroxy-6-methyl-2,4-dihydropyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-[(2R,4R)-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dihydroxy-6-methyl-2,4-dihydropyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid?
The IUPAC name of 4-[[(1R)-2-[(2R,4R)-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dihydroxy-6-methyl-2,4-dihydropyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid (CID 166060502) is 4-[[(1R)-2-[(2R,4R)-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dihydroxy-6-methyl-2,4-dihydropyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(1R)-2-[(2R,4R)-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dihydroxy-6-methyl-2,4-dihydropyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid?
The canonical SMILES for 4-[[(1R)-2-[(2R,4R)-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dihydroxy-6-methyl-2,4-dihydropyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid is COc1cccc(C2=C(C)N(Cc3c(F)cccc3C(F)(F)F)[C@@H](O)N(C[C@H](NCCCC(=O)O)c3ccccc3)[C@@H]2O)c1F.
What is the InChIKey of 4-[[(1R)-2-[(2R,4R)-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dihydroxy-6-methyl-2,4-dihydropyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid?
The InChIKey is BNJWIIIMGXDAPB-WXKJZWBCSA-N. The full InChI is InChI=1S/C32H34F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,30-31,38,43-44H,8,15-18H2,1-2H3,(H,41,42)/t25-,30+,31+/m0/s1.
What are the key properties of 4-[[(1R)-2-[(2R,4R)-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dihydroxy-6-methyl-2,4-dihydropyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid?
4-[[(1R)-2-[(2R,4R)-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dihydroxy-6-methyl-2,4-dihydropyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid has a molecular weight of 635.63 g/mol, XLogP of 5.33, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-2-[(2R,4R)-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dihydroxy-6-methyl-2,4-dihydropyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid is sourced from PubChem (CID 166060502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).