2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

C23H23F3N4O4 — CID 66608532

IUPAC2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)Cn1cncn1
InChIInChI=1S/C23H23F3N4O4/c1-3-29(21(31)12-30-14-27-13-28-30)11-16-10-17(23(24,25)26)5-6-18(16)19-8-15(9-22(32)33)4-7-20(19)34-2/h4-8,10,13-14H,3,9,11-12H2,1-2H3,(H,32,33)
InChIKeyVMOGEAYYPFKAGJ-UHFFFAOYSA-N
MW476.46 g/mol
LogP3.65
Rot. Bonds9

About 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 66608532) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 g/mol. Its IUPAC name is 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
PubChem CID66608532
Molecular FormulaC23H23F3N4O4
Molecular Weight476.46 g/mol
Exact Mass476.17
IUPAC Name2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)Cn1cncn1
InChIInChI=1S/C23H23F3N4O4/c1-3-29(21(31)12-30-14-27-13-28-30)11-16-10-17(23(24,25)26)5-6-18(16)19-8-15(9-22(32)33)4-7-20(19)34-2/h4-8,10,13-14H,3,9,11-12H2,1-2H3,(H,32,33)
InChIKeyVMOGEAYYPFKAGJ-UHFFFAOYSA-N
XLogP3.65
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (CID 66608532) is 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)Cn1cncn1.
What is the InChIKey of 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is VMOGEAYYPFKAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4/c1-3-29(21(31)12-30-14-27-13-28-30)11-16-10-17(23(24,25)26)5-6-18(16)19-8-15(9-22(32)33)4-7-20(19)34-2/h4-8,10,13-14H,3,9,11-12H2,1-2H3,(H,32,33).
What are the key properties of 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 476.46 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 66608532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).