2-methyl-2-[4-[(1S)-2,2,2-trifluoro-1-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid

C26H28F3N3O5S — CID 46701071

IUPAC2-methyl-2-[4-[(1S)-2,2,2-trifluoro-1-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid
SMILESCCCn1c([C@H](OC(=O)c2ccc(SC(C)(C)C(=O)O)cc2)C(F)(F)F)nn(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C26H28F3N3O5S/c1-5-14-31-21(30-32(24(31)36)15-17-8-6-16(2)7-9-17)20(26(27,28)29)37-22(33)18-10-12-19(13-11-18)38-25(3,4)23(34)35/h6-13,20H,5,14-15H2,1-4H3,(H,34,35)/t20-/m0/s1
InChIKeyWYIQLSJBPDOJDV-FQEVSTJZSA-N
MW551.59 g/mol
LogP5.23
Rot. Bonds10

About 2-methyl-2-[4-[(1S)-2,2,2-trifluoro-1-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid

2-methyl-2-[4-[(1S)-2,2,2-trifluoro-1-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid (PubChem CID 46701071) has the molecular formula C26H28F3N3O5S and a molecular weight of 551.59 g/mol. Its IUPAC name is 2-methyl-2-[4-[(1S)-2,2,2-trifluoro-1-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[(1S)-2,2,2-trifluoro-1-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid
PubChem CID46701071
Molecular FormulaC26H28F3N3O5S
Molecular Weight551.59 g/mol
Exact Mass551.17
IUPAC Name2-methyl-2-[4-[(1S)-2,2,2-trifluoro-1-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid
SMILESCCCn1c([C@H](OC(=O)c2ccc(SC(C)(C)C(=O)O)cc2)C(F)(F)F)nn(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C26H28F3N3O5S/c1-5-14-31-21(30-32(24(31)36)15-17-8-6-16(2)7-9-17)20(26(27,28)29)37-22(33)18-10-12-19(13-11-18)38-25(3,4)23(34)35/h6-13,20H,5,14-15H2,1-4H3,(H,34,35)/t20-/m0/s1
InChIKeyWYIQLSJBPDOJDV-FQEVSTJZSA-N
XLogP5.23
TPSA103.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.59
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(1S)-2,2,2-trifluoro-1-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[4-[(1S)-2,2,2-trifluoro-1-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid (CID 46701071) is 2-methyl-2-[4-[(1S)-2,2,2-trifluoro-1-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[(1S)-2,2,2-trifluoro-1-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[4-[(1S)-2,2,2-trifluoro-1-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid is CCCn1c([C@H](OC(=O)c2ccc(SC(C)(C)C(=O)O)cc2)C(F)(F)F)nn(Cc2ccc(C)cc2)c1=O.
What is the InChIKey of 2-methyl-2-[4-[(1S)-2,2,2-trifluoro-1-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid?
The InChIKey is WYIQLSJBPDOJDV-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28F3N3O5S/c1-5-14-31-21(30-32(24(31)36)15-17-8-6-16(2)7-9-17)20(26(27,28)29)37-22(33)18-10-12-19(13-11-18)38-25(3,4)23(34)35/h6-13,20H,5,14-15H2,1-4H3,(H,34,35)/t20-/m0/s1.
What are the key properties of 2-methyl-2-[4-[(1S)-2,2,2-trifluoro-1-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid?
2-methyl-2-[4-[(1S)-2,2,2-trifluoro-1-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid has a molecular weight of 551.59 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[(1S)-2,2,2-trifluoro-1-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid is sourced from PubChem (CID 46701071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).