(2R)-2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-methoxyphenyl]propanoic acid

C24H26F3NO4 — CID 118619846

IUPAC(2R)-2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-methoxyphenyl]propanoic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(OC)cc([C@@H](C)C(=O)O)c1)C(=O)C1CC1
InChIInChI=1S/C24H26F3NO4/c1-4-28(22(29)15-5-6-15)13-18-10-19(24(25,26)27)7-8-21(18)17-9-16(14(2)23(30)31)11-20(12-17)32-3/h7-12,14-15H,4-6,13H2,1-3H3,(H,30,31)/t14-/m1/s1
InChIKeyTUFWRNHQQLTIEL-CQSZACIVSA-N
MW449.47 g/mol
LogP5.33
Rot. Bonds8

About (2R)-2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-methoxyphenyl]propanoic acid

(2R)-2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-methoxyphenyl]propanoic acid (PubChem CID 118619846) has the molecular formula C24H26F3NO4 and a molecular weight of 449.47 g/mol. Its IUPAC name is (2R)-2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-methoxyphenyl]propanoic acid
PubChem CID118619846
Molecular FormulaC24H26F3NO4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name(2R)-2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-methoxyphenyl]propanoic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(OC)cc([C@@H](C)C(=O)O)c1)C(=O)C1CC1
InChIInChI=1S/C24H26F3NO4/c1-4-28(22(29)15-5-6-15)13-18-10-19(24(25,26)27)7-8-21(18)17-9-16(14(2)23(30)31)11-20(12-17)32-3/h7-12,14-15H,4-6,13H2,1-3H3,(H,30,31)/t14-/m1/s1
InChIKeyTUFWRNHQQLTIEL-CQSZACIVSA-N
XLogP5.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-methoxyphenyl]propanoic acid?
The IUPAC name of (2R)-2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-methoxyphenyl]propanoic acid (CID 118619846) is (2R)-2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-methoxyphenyl]propanoic acid.
What is the SMILES notation for (2R)-2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-methoxyphenyl]propanoic acid?
The canonical SMILES for (2R)-2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-methoxyphenyl]propanoic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(OC)cc([C@@H](C)C(=O)O)c1)C(=O)C1CC1.
What is the InChIKey of (2R)-2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-methoxyphenyl]propanoic acid?
The InChIKey is TUFWRNHQQLTIEL-CQSZACIVSA-N. The full InChI is InChI=1S/C24H26F3NO4/c1-4-28(22(29)15-5-6-15)13-18-10-19(24(25,26)27)7-8-21(18)17-9-16(14(2)23(30)31)11-20(12-17)32-3/h7-12,14-15H,4-6,13H2,1-3H3,(H,30,31)/t14-/m1/s1.
What are the key properties of (2R)-2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-methoxyphenyl]propanoic acid?
(2R)-2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-methoxyphenyl]propanoic acid has a molecular weight of 449.47 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-methoxyphenyl]propanoic acid is sourced from PubChem (CID 118619846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).