3-[[1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]triazol-4-yl]methylamino]propanoic acid

C23H22F6N4O3 — CID 118729906

IUPAC3-[[1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]triazol-4-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1cn(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C23H22F6N4O3/c24-22(25,26)17-5-1-15(2-6-17)21(16-3-7-18(8-4-16)23(27,28)29)36-12-11-33-14-19(31-32-33)13-30-10-9-20(34)35/h1-8,14,21,30H,9-13H2,(H,34,35)
InChIKeySQRUDVQTSIEPIT-UHFFFAOYSA-N
MW516.44 g/mol
LogP4.69
Rot. Bonds11

About 3-[[1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]triazol-4-yl]methylamino]propanoic acid

3-[[1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]triazol-4-yl]methylamino]propanoic acid (PubChem CID 118729906) has the molecular formula C23H22F6N4O3 and a molecular weight of 516.44 g/mol. Its IUPAC name is 3-[[1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]triazol-4-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]triazol-4-yl]methylamino]propanoic acid
PubChem CID118729906
Molecular FormulaC23H22F6N4O3
Molecular Weight516.44 g/mol
Exact Mass516.16
IUPAC Name3-[[1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]triazol-4-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1cn(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C23H22F6N4O3/c24-22(25,26)17-5-1-15(2-6-17)21(16-3-7-18(8-4-16)23(27,28)29)36-12-11-33-14-19(31-32-33)13-30-10-9-20(34)35/h1-8,14,21,30H,9-13H2,(H,34,35)
InChIKeySQRUDVQTSIEPIT-UHFFFAOYSA-N
XLogP4.69
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]triazol-4-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]triazol-4-yl]methylamino]propanoic acid (CID 118729906) is 3-[[1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]triazol-4-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]triazol-4-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]triazol-4-yl]methylamino]propanoic acid is O=C(O)CCNCc1cn(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of 3-[[1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]triazol-4-yl]methylamino]propanoic acid?
The InChIKey is SQRUDVQTSIEPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N4O3/c24-22(25,26)17-5-1-15(2-6-17)21(16-3-7-18(8-4-16)23(27,28)29)36-12-11-33-14-19(31-32-33)13-30-10-9-20(34)35/h1-8,14,21,30H,9-13H2,(H,34,35).
What are the key properties of 3-[[1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]triazol-4-yl]methylamino]propanoic acid?
3-[[1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]triazol-4-yl]methylamino]propanoic acid has a molecular weight of 516.44 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]triazol-4-yl]methylamino]propanoic acid is sourced from PubChem (CID 118729906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).