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

C33H33F4N3O5 — CID 21036877

IUPAC6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenoxy]hexanoic acid
SMILESCc1c(-c2cccc(OCCCCCC(=O)O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C33H33F4N3O5/c1-21-30(23-12-8-13-24(18-23)45-17-7-3-6-16-29(41)42)31(43)40(20-28(38)22-10-4-2-5-11-22)32(44)39(21)19-25-26(33(35,36)37)14-9-15-27(25)34/h2,4-5,8-15,18,28H,3,6-7,16-17,19-20,38H2,1H3,(H,41,42)/t28-/m0/s1
InChIKeyCTWXBIFRMUJGIB-NDEPHWFRSA-N
MW627.64 g/mol
LogP5.92
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]phenoxy]hexanoic acid

6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenoxy]hexanoic acid (PubChem CID 21036877) has the molecular formula C33H33F4N3O5 and a molecular weight of 627.64 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]phenoxy]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]phenoxy]hexanoic acid
PubChem CID21036877
Molecular FormulaC33H33F4N3O5
Molecular Weight627.64 g/mol
Exact Mass627.24
IUPAC Name6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenoxy]hexanoic acid
SMILESCc1c(-c2cccc(OCCCCCC(=O)O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C33H33F4N3O5/c1-21-30(23-12-8-13-24(18-23)45-17-7-3-6-16-29(41)42)31(43)40(20-28(38)22-10-4-2-5-11-22)32(44)39(21)19-25-26(33(35,36)37)14-9-15-27(25)34/h2,4-5,8-15,18,28H,3,6-7,16-17,19-20,38H2,1H3,(H,41,42)/t28-/m0/s1
InChIKeyCTWXBIFRMUJGIB-NDEPHWFRSA-N
XLogP5.92
TPSA116.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.64
LogP ≤ 55.92
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]phenoxy]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]phenoxy]hexanoic acid (CID 21036877) is 6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenoxy]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]phenoxy]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]phenoxy]hexanoic acid is Cc1c(-c2cccc(OCCCCCC(=O)O)c2)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]phenoxy]hexanoic acid?
The InChIKey is CTWXBIFRMUJGIB-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H33F4N3O5/c1-21-30(23-12-8-13-24(18-23)45-17-7-3-6-16-29(41)42)31(43)40(20-28(38)22-10-4-2-5-11-22)32(44)39(21)19-25-26(33(35,36)37)14-9-15-27(25)34/h2,4-5,8-15,18,28H,3,6-7,16-17,19-20,38H2,1H3,(H,41,42)/t28-/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]phenoxy]hexanoic acid?
6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenoxy]hexanoic acid has a molecular weight of 627.64 g/mol, XLogP of 5.92, 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]phenoxy]hexanoic acid is sourced from PubChem (CID 21036877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).