(3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid

C26H22F3N3O3 — CID 15603738

IUPAC(3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCn1ncnc1[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C26H22F3N3O3/c1-32-25(30-16-31-32)23(14-24(33)34)19-7-11-22(12-8-19)35-15-17-3-2-4-20(13-17)18-5-9-21(10-6-18)26(27,28)29/h2-13,16,23H,14-15H2,1H3,(H,33,34)/t23-/m0/s1
InChIKeyMXAIFTSJFLZTPH-QHCPKHFHSA-N
MW481.47 g/mol
LogP5.69
Rot. Bonds8

About (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid

(3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 15603738) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID15603738
Molecular FormulaC26H22F3N3O3
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name(3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCn1ncnc1[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C26H22F3N3O3/c1-32-25(30-16-31-32)23(14-24(33)34)19-7-11-22(12-8-19)35-15-17-3-2-4-20(13-17)18-5-9-21(10-6-18)26(27,28)29/h2-13,16,23H,14-15H2,1H3,(H,33,34)/t23-/m0/s1
InChIKeyMXAIFTSJFLZTPH-QHCPKHFHSA-N
XLogP5.69
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid (CID 15603738) is (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid is Cn1ncnc1[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is MXAIFTSJFLZTPH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c1-32-25(30-16-31-32)23(14-24(33)34)19-7-11-22(12-8-19)35-15-17-3-2-4-20(13-17)18-5-9-21(10-6-18)26(27,28)29/h2-13,16,23H,14-15H2,1H3,(H,33,34)/t23-/m0/s1.
What are the key properties of (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
(3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 481.47 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 15603738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).