2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

C28H28F3NO5 — CID 150791137

IUPAC2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCCc1ccccc1
InChIInChI=1S/C28H28F3NO5/c1-3-32(27(35)37-14-13-19-7-5-4-6-8-19)18-21-17-22(28(29,30)31)10-11-23(21)24-15-20(16-26(33)34)9-12-25(24)36-2/h4-12,15,17H,3,13-14,16,18H2,1-2H3,(H,33,34)
InChIKeyKDWKCOGOOIOIDR-UHFFFAOYSA-N
MW515.53 g/mol
LogP6.21
Rot. Bonds10

About 2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 150791137) has the molecular formula C28H28F3NO5 and a molecular weight of 515.53 g/mol. Its IUPAC name is 2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
PubChem CID150791137
Molecular FormulaC28H28F3NO5
Molecular Weight515.53 g/mol
Exact Mass515.19
IUPAC Name2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCCc1ccccc1
InChIInChI=1S/C28H28F3NO5/c1-3-32(27(35)37-14-13-19-7-5-4-6-8-19)18-21-17-22(28(29,30)31)10-11-23(21)24-15-20(16-26(33)34)9-12-25(24)36-2/h4-12,15,17H,3,13-14,16,18H2,1-2H3,(H,33,34)
InChIKeyKDWKCOGOOIOIDR-UHFFFAOYSA-N
XLogP6.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (CID 150791137) is 2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCCc1ccccc1.
What is the InChIKey of 2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is KDWKCOGOOIOIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO5/c1-3-32(27(35)37-14-13-19-7-5-4-6-8-19)18-21-17-22(28(29,30)31)10-11-23(21)24-15-20(16-26(33)34)9-12-25(24)36-2/h4-12,15,17H,3,13-14,16,18H2,1-2H3,(H,33,34).
What are the key properties of 2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 515.53 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 150791137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).