2-[5-[2-[[benzoyloxycarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid

C25H21F3N2O5 — CID 90110497

IUPAC2-[5-[2-[[benzoyloxycarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)O)c1)C(=O)OC(=O)c1ccccc1
InChIInChI=1S/C25H21F3N2O5/c1-2-30(24(34)35-23(33)17-6-4-3-5-7-17)15-19-12-20(25(26,27)28)8-9-21(19)18-10-16(11-22(31)32)13-29-14-18/h3-10,12-14H,2,11,15H2,1H3,(H,31,32)
InChIKeyCAPVVHUVLHGZST-UHFFFAOYSA-N
MW486.45 g/mol
LogP5.19
Rot. Bonds7

About 2-[5-[2-[[benzoyloxycarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid

2-[5-[2-[[benzoyloxycarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid (PubChem CID 90110497) has the molecular formula C25H21F3N2O5 and a molecular weight of 486.45 g/mol. Its IUPAC name is 2-[5-[2-[[benzoyloxycarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[benzoyloxycarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
PubChem CID90110497
Molecular FormulaC25H21F3N2O5
Molecular Weight486.45 g/mol
Exact Mass486.14
IUPAC Name2-[5-[2-[[benzoyloxycarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)O)c1)C(=O)OC(=O)c1ccccc1
InChIInChI=1S/C25H21F3N2O5/c1-2-30(24(34)35-23(33)17-6-4-3-5-7-17)15-19-12-20(25(26,27)28)8-9-21(19)18-10-16(11-22(31)32)13-29-14-18/h3-10,12-14H,2,11,15H2,1H3,(H,31,32)
InChIKeyCAPVVHUVLHGZST-UHFFFAOYSA-N
XLogP5.19
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[benzoyloxycarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[2-[[benzoyloxycarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid (CID 90110497) is 2-[5-[2-[[benzoyloxycarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[benzoyloxycarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[2-[[benzoyloxycarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)O)c1)C(=O)OC(=O)c1ccccc1.
What is the InChIKey of 2-[5-[2-[[benzoyloxycarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The InChIKey is CAPVVHUVLHGZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O5/c1-2-30(24(34)35-23(33)17-6-4-3-5-7-17)15-19-12-20(25(26,27)28)8-9-21(19)18-10-16(11-22(31)32)13-29-14-18/h3-10,12-14H,2,11,15H2,1H3,(H,31,32).
What are the key properties of 2-[5-[2-[[benzoyloxycarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
2-[5-[2-[[benzoyloxycarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid has a molecular weight of 486.45 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[benzoyloxycarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 90110497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).