2-[4-[4-[4-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetic acid

C26H24N4O4 — CID 71462860

IUPAC2-[4-[4-[4-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetic acid
SMILESCc1nnn(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C26H24N4O4/c1-17-25(27-26(33)34-18(2)20-6-4-3-5-7-20)30(29-28-17)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-24(31)32/h3-15,18H,16H2,1-2H3,(H,27,33)(H,31,32)/t18-/m1/s1
InChIKeyFFYAKASWZPHKKM-GOSISDBHSA-N
MW456.50 g/mol
LogP5.18
Rot. Bonds7

About 2-[4-[4-[4-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetic acid

2-[4-[4-[4-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetic acid (PubChem CID 71462860) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[4-[4-[4-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetic acid
PubChem CID71462860
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name2-[4-[4-[4-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetic acid
SMILESCc1nnn(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C26H24N4O4/c1-17-25(27-26(33)34-18(2)20-6-4-3-5-7-20)30(29-28-17)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-24(31)32/h3-15,18H,16H2,1-2H3,(H,27,33)(H,31,32)/t18-/m1/s1
InChIKeyFFYAKASWZPHKKM-GOSISDBHSA-N
XLogP5.18
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetic acid (CID 71462860) is 2-[4-[4-[4-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetic acid is Cc1nnn(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of 2-[4-[4-[4-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetic acid?
The InChIKey is FFYAKASWZPHKKM-GOSISDBHSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-17-25(27-26(33)34-18(2)20-6-4-3-5-7-20)30(29-28-17)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-24(31)32/h3-15,18H,16H2,1-2H3,(H,27,33)(H,31,32)/t18-/m1/s1.
What are the key properties of 2-[4-[4-[4-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetic acid?
2-[4-[4-[4-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetic acid has a molecular weight of 456.50 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 71462860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).