6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid

C33H32F5N3O5 — CID 11262242

IUPAC6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid
SMILESCc1c(-c2cccc(OCCCCCC(=O)O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C33H32F5N3O5/c1-20-29(22-12-8-15-27(30(22)35)46-17-7-3-6-16-28(42)43)31(44)41(19-26(39)21-10-4-2-5-11-21)32(45)40(20)18-23-24(33(36,37)38)13-9-14-25(23)34/h2,4-5,8-15,26H,3,6-7,16-19,39H2,1H3,(H,42,43)/t26-/m0/s1
InChIKeyWWIQHIRTDVHNNM-SANMLTNESA-N
MW645.63 g/mol
LogP6.05
Rot. Bonds13

About 6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid

6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid (PubChem CID 11262242) has the molecular formula C33H32F5N3O5 and a molecular weight of 645.63 g/mol. Its IUPAC name is 6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid
PubChem CID11262242
Molecular FormulaC33H32F5N3O5
Molecular Weight645.63 g/mol
Exact Mass645.23
IUPAC Name6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid
SMILESCc1c(-c2cccc(OCCCCCC(=O)O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C33H32F5N3O5/c1-20-29(22-12-8-15-27(30(22)35)46-17-7-3-6-16-28(42)43)31(44)41(19-26(39)21-10-4-2-5-11-21)32(45)40(20)18-23-24(33(36,37)38)13-9-14-25(23)34/h2,4-5,8-15,26H,3,6-7,16-19,39H2,1H3,(H,42,43)/t26-/m0/s1
InChIKeyWWIQHIRTDVHNNM-SANMLTNESA-N
XLogP6.05
TPSA116.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.63
LogP ≤ 56.05
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 6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid?
The IUPAC name of 6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid (CID 11262242) is 6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid.
What is the SMILES notation for 6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid?
The canonical SMILES for 6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid is Cc1c(-c2cccc(OCCCCCC(=O)O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid?
The InChIKey is WWIQHIRTDVHNNM-SANMLTNESA-N. The full InChI is InChI=1S/C33H32F5N3O5/c1-20-29(22-12-8-15-27(30(22)35)46-17-7-3-6-16-28(42)43)31(44)41(19-26(39)21-10-4-2-5-11-21)32(45)40(20)18-23-24(33(36,37)38)13-9-14-25(23)34/h2,4-5,8-15,26H,3,6-7,16-19,39H2,1H3,(H,42,43)/t26-/m0/s1.
What are the key properties of 6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid?
6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid has a molecular weight of 645.63 g/mol, XLogP of 6.05, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid is sourced from PubChem (CID 11262242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).