2-[3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-4-fluorophenyl]acetic acid

C32H36FN3O3 — CID 71736867

IUPAC2-[3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-4-fluorophenyl]acetic acid
SMILESCCn1c(CCCc2ccc(-c3cc(CC(=O)O)ccc3F)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C32H36FN3O3/c1-5-35-29(34-36(31(35)39)21-23-11-16-26(17-12-23)32(2,3)4)8-6-7-22-9-14-25(15-10-22)27-19-24(20-30(37)38)13-18-28(27)33/h9-19H,5-8,20-21H2,1-4H3,(H,37,38)
InChIKeyWXINHMXJXJIVRR-UHFFFAOYSA-N
MW529.66 g/mol
LogP6.02
Rot. Bonds10

About 2-[3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-4-fluorophenyl]acetic acid

2-[3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-4-fluorophenyl]acetic acid (PubChem CID 71736867) has the molecular formula C32H36FN3O3 and a molecular weight of 529.66 g/mol. Its IUPAC name is 2-[3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-4-fluorophenyl]acetic acid
PubChem CID71736867
Molecular FormulaC32H36FN3O3
Molecular Weight529.66 g/mol
Exact Mass529.27
IUPAC Name2-[3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-4-fluorophenyl]acetic acid
SMILESCCn1c(CCCc2ccc(-c3cc(CC(=O)O)ccc3F)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C32H36FN3O3/c1-5-35-29(34-36(31(35)39)21-23-11-16-26(17-12-23)32(2,3)4)8-6-7-22-9-14-25(15-10-22)27-19-24(20-30(37)38)13-18-28(27)33/h9-19H,5-8,20-21H2,1-4H3,(H,37,38)
InChIKeyWXINHMXJXJIVRR-UHFFFAOYSA-N
XLogP6.02
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-4-fluorophenyl]acetic acid (CID 71736867) is 2-[3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-4-fluorophenyl]acetic acid is CCn1c(CCCc2ccc(-c3cc(CC(=O)O)ccc3F)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O.
What is the InChIKey of 2-[3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-4-fluorophenyl]acetic acid?
The InChIKey is WXINHMXJXJIVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O3/c1-5-35-29(34-36(31(35)39)21-23-11-16-26(17-12-23)32(2,3)4)8-6-7-22-9-14-25(15-10-22)27-19-24(20-30(37)38)13-18-28(27)33/h9-19H,5-8,20-21H2,1-4H3,(H,37,38).
What are the key properties of 2-[3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-4-fluorophenyl]acetic acid?
2-[3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-4-fluorophenyl]acetic acid has a molecular weight of 529.66 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-4-fluorophenyl]acetic acid is sourced from PubChem (CID 71736867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).