2-[3-[2-[[(3,5-Difluorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

C27H24F5NO5 — CID 44159770

IUPAC2-[3-[2-[[(3,5-difluorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(CC1=C(C=CC(=C1)C(F)(F)F)C2=C(C=CC(=C2)CC(=O)O)OC)C(=O)OCC3=CC(=CC(=C3)F)F
InChIInChI=1S/C27H24F5NO5/c1-3-33(26(36)38-15-17-8-20(28)13-21(29)9-17)14-18-12-19(27(30,31)32)5-6-22(18)23-10-16(11-25(34)35)4-7-24(23)37-2/h4-10,12-13H,3,11,14-15H2,1-2H3,(H,34,35)
InChIKeyVMLHCXLWBFDKDO-UHFFFAOYSA-N
MW537.50 g/mol
LogP5.60
Rot. Bonds10

About 2-[3-[2-[[(3,5-Difluorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[(3,5-Difluorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 44159770) has the molecular formula C27H24F5NO5 and a molecular weight of 537.50 g/mol. Its IUPAC name is 2-[3-[2-[[(3,5-difluorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[(3,5-Difluorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
PubChem CID44159770
Molecular FormulaC27H24F5NO5
Molecular Weight537.50 g/mol
Exact Mass537.16
IUPAC Name2-[3-[2-[[(3,5-difluorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(CC1=C(C=CC(=C1)C(F)(F)F)C2=C(C=CC(=C2)CC(=O)O)OC)C(=O)OCC3=CC(=CC(=C3)F)F
InChIInChI=1S/C27H24F5NO5/c1-3-33(26(36)38-15-17-8-20(28)13-21(29)9-17)14-18-12-19(27(30,31)32)5-6-22(18)23-10-16(11-25(34)35)4-7-24(23)37-2/h4-10,12-13H,3,11,14-15H2,1-2H3,(H,34,35)
InChIKeyVMLHCXLWBFDKDO-UHFFFAOYSA-N
XLogP5.60
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity773

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(3,5-Difluorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[(3,5-Difluorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (CID 44159770) is 2-[3-[2-[[(3,5-difluorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[(3,5-Difluorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[(3,5-Difluorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is CCN(CC1=C(C=CC(=C1)C(F)(F)F)C2=C(C=CC(=C2)CC(=O)O)OC)C(=O)OCC3=CC(=CC(=C3)F)F.
What is the InChIKey of 2-[3-[2-[[(3,5-Difluorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is VMLHCXLWBFDKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5NO5/c1-3-33(26(36)38-15-17-8-20(28)13-21(29)9-17)14-18-12-19(27(30,31)32)5-6-22(18)23-10-16(11-25(34)35)4-7-24(23)37-2/h4-10,12-13H,3,11,14-15H2,1-2H3,(H,34,35).
What are the key properties of 2-[3-[2-[[(3,5-Difluorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[(3,5-Difluorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 537.50 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(3,5-Difluorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 44159770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).